2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile

C21H21N3O2 — CID 95147574

IUPAC2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile
SMILESCOc1cc2c(cc1N1CCCC1)[C@H](c1ccccc1C#N)CC(=O)N2
InChIInChI=1S/C21H21N3O2/c1-26-20-12-18-17(10-19(20)24-8-4-5-9-24)16(11-21(25)23-18)15-7-3-2-6-14(15)13-22/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyVGOLIPXXRYNYDS-INIZCTEOSA-N
MW347.42 g/mol
LogP3.64
Rot. Bonds3

About 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile

2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile (PubChem CID 95147574) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile
PubChem CID95147574
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile
SMILESCOc1cc2c(cc1N1CCCC1)[C@H](c1ccccc1C#N)CC(=O)N2
InChIInChI=1S/C21H21N3O2/c1-26-20-12-18-17(10-19(20)24-8-4-5-9-24)16(11-21(25)23-18)15-7-3-2-6-14(15)13-22/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3,(H,23,25)/t16-/m0/s1
InChIKeyVGOLIPXXRYNYDS-INIZCTEOSA-N
XLogP3.64
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile 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 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile?
The IUPAC name of 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile (CID 95147574) is 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile?
The canonical SMILES for 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile is COc1cc2c(cc1N1CCCC1)[C@H](c1ccccc1C#N)CC(=O)N2.
What is the InChIKey of 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile?
The InChIKey is VGOLIPXXRYNYDS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-26-20-12-18-17(10-19(20)24-8-4-5-9-24)16(11-21(25)23-18)15-7-3-2-6-14(15)13-22/h2-3,6-7,10,12,16H,4-5,8-9,11H2,1H3,(H,23,25)/t16-/m0/s1.
What are the key properties of 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile?
2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile has a molecular weight of 347.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-7-methoxy-2-oxo-6-pyrrolidin-1-yl-3,4-dihydro-1H-quinolin-4-yl]benzonitrile is sourced from PubChem (CID 95147574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).