5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide

C26H21N3O2 — CID 140532646

IUPAC5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide
SMILESCOc1c(-c2ccccc2)nc2cccc([C@@H](CC#N)c3ccccc3)c2c1C(N)=O
InChIInChI=1S/C26H21N3O2/c1-31-25-23(26(28)30)22-20(19(15-16-27)17-9-4-2-5-10-17)13-8-14-21(22)29-24(25)18-11-6-3-7-12-18/h2-14,19H,15H2,1H3,(H2,28,30)/t19-/m0/s1
InChIKeyDQCKJNSVDOYXPT-IBGZPJMESA-N
MW407.47 g/mol
LogP5.05
Rot. Bonds6

About 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide

5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide (PubChem CID 140532646) has the molecular formula C26H21N3O2 and a molecular weight of 407.47 g/mol. Its IUPAC name is 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound Name5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide
PubChem CID140532646
Molecular FormulaC26H21N3O2
Molecular Weight407.47 g/mol
Exact Mass407.16
IUPAC Name5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide
SMILESCOc1c(-c2ccccc2)nc2cccc([C@@H](CC#N)c3ccccc3)c2c1C(N)=O
InChIInChI=1S/C26H21N3O2/c1-31-25-23(26(28)30)22-20(19(15-16-27)17-9-4-2-5-10-17)13-8-14-21(22)29-24(25)18-11-6-3-7-12-18/h2-14,19H,15H2,1H3,(H2,28,30)/t19-/m0/s1
InChIKeyDQCKJNSVDOYXPT-IBGZPJMESA-N
XLogP5.05
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.47
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide?
The IUPAC name of 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide (CID 140532646) is 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide?
The canonical SMILES for 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide is COc1c(-c2ccccc2)nc2cccc([C@@H](CC#N)c3ccccc3)c2c1C(N)=O.
What is the InChIKey of 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide?
The InChIKey is DQCKJNSVDOYXPT-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21N3O2/c1-31-25-23(26(28)30)22-20(19(15-16-27)17-9-4-2-5-10-17)13-8-14-21(22)29-24(25)18-11-6-3-7-12-18/h2-14,19H,15H2,1H3,(H2,28,30)/t19-/m0/s1.
What are the key properties of 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide?
5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-2-cyano-1-phenylethyl]-3-methoxy-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 140532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).