1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone

C30H27NO — CID 92818850

IUPAC1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
SMILESCc1ccc([C@H]2c3ccccc3CCN2C(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H27NO/c1-22-16-18-26(19-17-22)29-27-15-9-8-10-23(27)20-21-31(29)30(32)28(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-19,28-29H,20-21H2,1H3/t29-/m0/s1
InChIKeyWPXOMAHKLVDYLD-LJAQVGFWSA-N
MW417.55 g/mol
LogP6.30
Rot. Bonds4

About 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone

1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone (PubChem CID 92818850) has the molecular formula C30H27NO and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone.

Molecular Properties

Compound Name1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
PubChem CID92818850
Molecular FormulaC30H27NO
Molecular Weight417.55 g/mol
Exact Mass417.21
IUPAC Name1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
SMILESCc1ccc([C@H]2c3ccccc3CCN2C(=O)C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H27NO/c1-22-16-18-26(19-17-22)29-27-15-9-8-10-23(27)20-21-31(29)30(32)28(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-19,28-29H,20-21H2,1H3/t29-/m0/s1
InChIKeyWPXOMAHKLVDYLD-LJAQVGFWSA-N
XLogP6.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone with MolForge

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Related Compounds

1-[(4R)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2,2-diphenylethanone
CID 7416702
[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095510
(1S)-N,1-bis(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92767297
3-methyl-1-[(1R)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757749
2-methyl-1-(1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 110400609
(3,4-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92767988
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
furan-2-yl-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 42691571
(2,5-difluorophenyl)-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92768096
1-[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone
CID 92821677
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
3-cyclopentyl-1-[1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 46095444

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
The IUPAC name of 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone (CID 92818850) is 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone.
What is the SMILES notation for 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
The canonical SMILES for 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone is Cc1ccc([C@H]2c3ccccc3CCN2C(=O)C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
The InChIKey is WPXOMAHKLVDYLD-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H27NO/c1-22-16-18-26(19-17-22)29-27-15-9-8-10-23(27)20-21-31(29)30(32)28(24-11-4-2-5-12-24)25-13-6-3-7-14-25/h2-19,28-29H,20-21H2,1H3/t29-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone?
1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone has a molecular weight of 417.55 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-diphenylethanone is sourced from PubChem (CID 92818850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).