3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
TL;DR: 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 903856-97-3) is a chemical compound with molecular formula C21H28N4OS and molecular weight 384.20 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Also Known As: 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile, 3-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
| Molecular Formula | C21H28N4OS |
|---|---|
| Molecular Weight | 384.20 g/mol |
| LogP | 3.53688 |
| Topological Polar Surface Area | 60.23 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 384.1984 |
| Heavy Atoms | 27 |
| Complexity | 745.529 |
Chemical Identifiers
| CAS Number | 903856-97-3 |
|---|---|
| SMILES | C1CCN(CC1)C(=O)CSC2=C(C3=C(CCCC3)C(=N2)N4CCCC4)C#N |
Product Overview
3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile (CAS 903856-97-3), with molecular formula C21H28N4OS and molecular weight 384.20 g/mol. IUPAC: 3-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile.
Chemical Property Profile of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Property Insights of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
The XLogP value of 3.53688 indicates that 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 60.23 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile. Following Lipinski's Rule of Five, 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile has 0 hydrogen bond donor(s) and 5 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 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The CAS number of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is 903856-97-3.
What is the molecular formula of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The molecular formula of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is C21H28N4OS.
What is the molecular weight of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
The molecular weight of 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile is 384.20 g/mol.
Where can I buy 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
You can request a quote for 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-((2-oxo-2-(piperidin-1-yl)ethyl)thio)-1-(pyrrolidin-1-yl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.