![1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione structure](/static/products/879/879458-10-3.png)
1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione
TL;DR: 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione (CAS 879458-10-3) is a chemical compound with molecular formula C27H30N4O7 and molecular weight 522.21 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-[2-(3,4-dimethoxyphenyl)ethyl]-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
Also Known As: 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione, 1'-[2-(3,4-dimethoxyphenyl)ethyl]-2'-hydroxy-3-nitro-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione
| Molecular Formula | C27H30N4O7 |
|---|---|
| Molecular Weight | 522.21 g/mol |
| LogP | 3.2246 |
| Topological Polar Surface Area | 131.32 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 6 |
| Exact Mass | 522.2114 |
| Heavy Atoms | 38 |
| Complexity | 1312.3264 |
Chemical Identifiers
| CAS Number | 879458-10-3 |
|---|---|
| SMILES | COC1=C(C=C(C=C1)CCN2C(=O)C3(CC4=C(C=CC(=C4)[N+](=O)[O-])N5C3CCCCC5)C(=O)NC2=O)OC |
Product Overview
1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione (CAS 879458-10-3), with molecular formula C27H30N4O7 and molecular weight 522.21 g/mol. IUPAC: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3'-nitrospiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-2,4,6-trione.
Chemical Property Profile of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione
Property Insights of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione
The XLogP value of 3.2246 indicates that 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 131.32 Ų falls within the moderate polarity range, balancing permeability and solubility for 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione. Following Lipinski's Rule of Five, 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione has 1 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione?
The CAS number of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione is 879458-10-3.
What is the molecular formula of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione?
The molecular formula of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione is C27H30N4O7.
What is the molecular weight of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione?
The molecular weight of 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione is 522.21 g/mol.
Where can I buy 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione?
You can request a quote for 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione?
Yes, KEHONG BIO provides custom synthesis services for 1'-(3,4-dimethoxyphenethyl)-3-nitro-6a,7,8,9,10,11-hexahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-2',4',6'(3'H)-trione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.