![2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one structure](/static/products/6851/685107-20-4.webp)
2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
TL;DR: 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one (CAS 685107-20-4) is a chemical compound with molecular formula C29H27N5O3S and molecular weight 525.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one
Also Known As: 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one, 4T-0872, 6-[3-(2,5-dimethyl-1H-pyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetraazapentacyclo[11.8.0.0^{3,11}.0^{4,8}.0^{16,21}]henicosa-3(11),5,7,9,16(21),17,19-heptaen-12-one, 6-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one, 6-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetraazapentacyclo[11.8.0.0(3),(1)(1).0?,?.0(1)?,(2)(1)]henicosa-3(11),5,7,9,16(21),17,19-heptaen-12-one
| Molecular Formula | C29H27N5O3S |
|---|---|
| Molecular Weight | 525.18 g/mol |
| LogP | 5.17824 |
| Topological Polar Surface Area | 73.89 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 4 |
| Exact Mass | 525.1835 |
| Heavy Atoms | 38 |
| Complexity | 1727.0757 |
Chemical Identifiers
| CAS Number | 685107-20-4 |
|---|---|
| SMILES | CC1=CC=C(N1C2=C(SC=C2)C3=NN4C5=C(C=NC4=C3)C(=O)N6CCC7=CC(=C(C=C7C6C5)OC)OC)C |
Product Overview
2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one (CAS 685107-20-4), with molecular formula C29H27N5O3S and molecular weight 525.18 g/mol. IUPAC: 6-[3-(2,5-dimethylpyrrol-1-yl)thiophen-2-yl]-18,19-dimethoxy-4,5,9,13-tetrazapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3(11),5,7,9,16,18,20-heptaen-12-one.
Chemical Property Profile of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
Property Insights of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one
The XLogP value of 5.17824 indicates that 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 73.89 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one. Following Lipinski's Rule of Five, 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one has 0 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one?
The CAS number of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one is 685107-20-4.
What is the molecular formula of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one?
The molecular formula of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one is C29H27N5O3S.
What is the molecular weight of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one?
The molecular weight of 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one is 525.18 g/mol.
Where can I buy 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one?
You can request a quote for 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one?
Yes, KEHONG BIO provides custom synthesis services for 2-[3-(2,5-dimethyl-1H-pyrrol-1-yl)-2-thienyl]-11,12-dimethoxy-8,9,13b,14-tetrahydro-6H-pyrazolo[5'',1'':2',3']pyrimido[4',5':4,5]pyrido[2,1-a]isoquinolin-6-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.