3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C24H29NO — CID 46095444

IUPAC3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1ccc(C2c3ccccc3CCN2C(=O)CCC2CCCC2)cc1
InChIInChI=1S/C24H29NO/c1-18-10-13-21(14-11-18)24-22-9-5-4-8-20(22)16-17-25(24)23(26)15-12-19-6-2-3-7-19/h4-5,8-11,13-14,19,24H,2-3,6-7,12,15-17H2,1H3
InChIKeyRQAZZCRHZHNFKT-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.44
Rot. Bonds4

About 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 46095444) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID46095444
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1ccc(C2c3ccccc3CCN2C(=O)CCC2CCCC2)cc1
InChIInChI=1S/C24H29NO/c1-18-10-13-21(14-11-18)24-22-9-5-4-8-20(22)16-17-25(24)23(26)15-12-19-6-2-3-7-19/h4-5,8-11,13-14,19,24H,2-3,6-7,12,15-17H2,1H3
InChIKeyRQAZZCRHZHNFKT-UHFFFAOYSA-N
XLogP5.44
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one with MolForge

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Related Compounds

tert-butyl 4-[3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 155390371
1-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[(3R)-pyrrolidin-3-yl]propan-1-one
CID 167698452
3-cyclopentyl-1-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
CID 18093663
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757749
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92818850
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
furan-2-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42691571
methyl 3-[(1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropanoate
CID 155390511
[3,5-bis(trifluoromethyl)phenyl]-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772834
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263

Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 46095444) is 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is Cc1ccc(C2c3ccccc3CCN2C(=O)CCC2CCCC2)cc1.
What is the InChIKey of 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is RQAZZCRHZHNFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO/c1-18-10-13-21(14-11-18)24-22-9-5-4-8-20(22)16-17-25(24)23(26)15-12-19-6-2-3-7-19/h4-5,8-11,13-14,19,24H,2-3,6-7,12,15-17H2,1H3.
What are the key properties of 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 347.50 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 46095444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).