2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile
TL;DR: 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile (CAS 53661-29-3) is a chemical compound with molecular formula C16H14N2O and molecular weight 250.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile
Also Known As: Bionet2_001069, 3-oxo-1-phenyl-2,3,5,6,7,8-hexahydroisoquinoline-4-carbonitrile, 3-hydroxy-1-phenyl-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile, 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile, 3-hydroxy-1-phenyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
| Molecular Formula | C16H14N2O |
|---|---|
| Molecular Weight | 250.11 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 52.9 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 250.11061 |
| Heavy Atoms | 19 |
| Complexity | 512.0 |
Chemical Identifiers
| CAS Number | 53661-29-3 |
|---|---|
| SMILES | C1CCC2=C(NC(=O)C(=C2C1)C#N)C3=CC=CC=C3 |
| InChIKey | FEVDPUCGQBSYBW-UHFFFAOYSA-N |
Product Overview
2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile (CAS 53661-29-3), with molecular formula C16H14N2O and molecular weight 250.11 g/mol. IUPAC: 3-oxo-1-phenyl-5,6,7,8-tetrahydro-2H-isoquinoline-4-carbonitrile.
Chemical Property Profile of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile
Property Insights of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile. With a topological polar surface area (TPSA) of 52.9 Ų, 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile has 1 hydrogen bond donor(s) and 2 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 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile?
The CAS number of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile is 53661-29-3.
What is the molecular formula of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile?
The molecular formula of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile is C16H14N2O.
What is the molecular weight of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile?
The molecular weight of 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile is 250.11 g/mol.
Where can I buy 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile?
You can request a quote for 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2,3,5,6,7,8-hexahydro-3-oxo-1-phenyl-4-Isoquinolinecarbonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.