![1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione structure](/static/products/879/879450-75-6.png)
1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione
TL;DR: 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione (CAS 879450-75-6) is a chemical compound with molecular formula C20H22N4O4S and molecular weight 414.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-cyclopropyl-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
Also Known As: 1'-cyclopropyl-3-nitro-2'-sulfanyl-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'-cyclopropyl-3-nitro-2'-thioxo-2',3',6a,7,8,9,10,11-octahydro-1'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'-dione, 1-cyclopropyl-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione
| Molecular Formula | C20H22N4O4S |
|---|---|
| Molecular Weight | 414.14 g/mol |
| LogP | 2.292 |
| Topological Polar Surface Area | 95.79 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 6 |
| Rotatable Bonds | 2 |
| Exact Mass | 414.13617 |
| Heavy Atoms | 29 |
| Complexity | 946.40894 |
Chemical Identifiers
| CAS Number | 879450-75-6 |
|---|---|
| SMILES | C1CCC2C3(CC4=C(N2CC1)C=CC(=C4)[N+](=O)[O-])C(=O)NC(=S)N(C3=O)C5CC5 |
Product Overview
1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione (CAS 879450-75-6), with molecular formula C20H22N4O4S and molecular weight 414.14 g/mol. IUPAC: 1-cyclopropyl-3'-nitro-2-sulfanylidenespiro[1,3-diazinane-5,6'-6a,7,8,9,10,11-hexahydro-5H-azepino[1,2-a]quinoline]-4,6-dione.
Chemical Property Profile of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione
Property Insights of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione
The XLogP value of 2.292 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione. The TPSA of 95.79 Ų falls within the moderate polarity range, balancing permeability and solubility for 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione. Following Lipinski's Rule of Five, 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione has 1 hydrogen bond donor(s) and 6 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
The CAS number of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione is 879450-75-6.
What is the molecular formula of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
The molecular formula of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione is C20H22N4O4S.
What is the molecular weight of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
The molecular weight of 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione is 414.14 g/mol.
Where can I buy 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
You can request a quote for 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione?
Yes, KEHONG BIO provides custom synthesis services for 1'-cyclopropyl-3-nitro-2'-sulfanyl-6a,7,8,9,10,11-hexahydro-4'H,5H-spiro[azepino[1,2-a]quinoline-6,5'-pyrimidine]-4',6'(1'H)-dione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.