![butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate structure](/static/products/845/845666-49-1.png)
butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate
TL;DR: butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate (CAS 845666-49-1) is a chemical compound with molecular formula C28H29N5O3 and molecular weight 483.23 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl 4-[13-(3-methylbutyl)-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate
Also Known As: butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate, butyl 4-[3-(3-methylbutyl)-4-oxo-3,4-dihydro-11H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11-yl]benzoate
| Molecular Formula | C28H29N5O3 |
|---|---|
| Molecular Weight | 483.23 g/mol |
| LogP | 5.2866 |
| Topological Polar Surface Area | 91.9 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 8 |
| Exact Mass | 483.22705 |
| Heavy Atoms | 36 |
| Complexity | 1616.5088 |
Chemical Identifiers
| CAS Number | 845666-49-1 |
|---|---|
| SMILES | CCCCOC(=O)C1=CC=C(C=C1)N2C3=C(C4=NC5=CC=CC=C5N=C42)C(=O)N(C=N3)CCC(C)C |
Product Overview
butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate (CAS 845666-49-1), with molecular formula C28H29N5O3 and molecular weight 483.23 g/mol. IUPAC: butyl 4-[13-(3-methylbutyl)-12-oxo-2,9,13,15,17-pentazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),14-heptaen-17-yl]benzoate.
Chemical Property Profile of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate
Property Insights of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate
The XLogP value of 5.2866 indicates that butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 91.9 Ų falls within the moderate polarity range, balancing permeability and solubility for butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate. Following Lipinski's Rule of Five, butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate 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 butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate?
The CAS number of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate is 845666-49-1.
What is the molecular formula of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate?
The molecular formula of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate is C28H29N5O3.
What is the molecular weight of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate?
The molecular weight of butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate is 483.23 g/mol.
Where can I buy butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate?
You can request a quote for butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate?
Yes, KEHONG BIO provides custom synthesis services for butyl 4-(3-isopentyl-4-oxo-3H-pyrimido[5',4':4,5]pyrrolo[2,3-b]quinoxalin-11(4H)-yl)benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.