3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

C20H28N2O — CID 172637256

IUPAC3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCCCC2CC1Cc1ccc([C@H]2CCNC2)cc1
InChIInChI=1S/C20H28N2O/c23-20-18(12-16-3-1-2-4-19(16)22-20)11-14-5-7-15(8-6-14)17-9-10-21-13-17/h5-8,16-19,21H,1-4,9-13H2,(H,22,23)/t16?,17-,18?,19?/m0/s1
InChIKeyPMRACCCOGWLURO-JRVPFXOQSA-N
MW312.46 g/mol
LogP3.00
Rot. Bonds3

About 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one

3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (PubChem CID 172637256) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
PubChem CID172637256
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
SMILESO=C1NC2CCCCC2CC1Cc1ccc([C@H]2CCNC2)cc1
InChIInChI=1S/C20H28N2O/c23-20-18(12-16-3-1-2-4-19(16)22-20)11-14-5-7-15(8-6-14)17-9-10-21-13-17/h5-8,16-19,21H,1-4,9-13H2,(H,22,23)/t16?,17-,18?,19?/m0/s1
InChIKeyPMRACCCOGWLURO-JRVPFXOQSA-N
XLogP3.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one 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 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The IUPAC name of 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one (CID 172637256) is 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is O=C1NC2CCCCC2CC1Cc1ccc([C@H]2CCNC2)cc1.
What is the InChIKey of 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
The InChIKey is PMRACCCOGWLURO-JRVPFXOQSA-N. The full InChI is InChI=1S/C20H28N2O/c23-20-18(12-16-3-1-2-4-19(16)22-20)11-14-5-7-15(8-6-14)17-9-10-21-13-17/h5-8,16-19,21H,1-4,9-13H2,(H,22,23)/t16?,17-,18?,19?/m0/s1.
What are the key properties of 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one?
3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one has a molecular weight of 312.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-pyrrolidin-3-yl]phenyl]methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one is sourced from PubChem (CID 172637256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).