![2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile structure](/static/products/899/899409-76-8.png)
2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
TL;DR: 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 899409-76-8) is a chemical compound with molecular formula C29H29N3O5S and molecular weight 531.18 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
Also Known As: 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile, 2-[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile, 2-{[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl}-5-hydroxy-4-(4-methoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
| Molecular Formula | C29H29N3O5S |
|---|---|
| Molecular Weight | 531.18 g/mol |
| LogP | 4.90348 |
| Topological Polar Surface Area | 109.68 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 8 |
| Exact Mass | 531.1828 |
| Heavy Atoms | 38 |
| Complexity | 1387.914 |
Chemical Identifiers
| CAS Number | 899409-76-8 |
|---|---|
| SMILES | CC1(CC2=C(C(C(=C(N2)SCC(=O)CNC3=CC4=C(C=C3)OCO4)C#N)C5=CC=C(C=C5)OC)C(=O)C1)C |
Product Overview
2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile (CAS 899409-76-8), with molecular formula C29H29N3O5S and molecular weight 531.18 g/mol. IUPAC: 2-[3-(1,3-benzodioxol-5-ylamino)-2-oxopropyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
Chemical Property Profile of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
Property Insights of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
The XLogP value of 4.90348 indicates that 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 109.68 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile. Following Lipinski's Rule of Five, 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile has 2 hydrogen bond donor(s) and 9 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-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The CAS number of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 899409-76-8.
What is the molecular formula of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular formula of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is C29H29N3O5S.
What is the molecular weight of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
The molecular weight of 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile is 531.18 g/mol.
Where can I buy 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
You can request a quote for 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-((3-(benzo[d][1,3]dioxol-5-ylamino)-2-oxopropyl)thio)-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.