1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C24H21NO — CID 164785802

IUPAC1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(-c3ccccc3)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C24H21NO/c1-2-24(26)25-16-21-14-13-20(18-9-5-3-6-10-18)15-22(21)23(17-25)19-11-7-4-8-12-19/h2-15,23H,1,16-17H2/t23-/m0/s1
InChIKeyGCCNTXHFCIEJLK-QHCPKHFHSA-N
MW339.44 g/mol
LogP5.01
Rot. Bonds3

About 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 164785802) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID164785802
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccc(-c3ccccc3)cc2[C@H](c2ccccc2)C1
InChIInChI=1S/C24H21NO/c1-2-24(26)25-16-21-14-13-20(18-9-5-3-6-10-18)15-22(21)23(17-25)19-11-7-4-8-12-19/h2-15,23H,1,16-17H2/t23-/m0/s1
InChIKeyGCCNTXHFCIEJLK-QHCPKHFHSA-N
XLogP5.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one with MolForge

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Related Compounds

1-[(4R)-6-chloro-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140983
1-[(4R)-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140617
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
1-[(4S)-2-methyl-4-phenyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155698273
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140645
1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(5S)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one;1-[(5R)-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]prop-2-en-1-one
CID 165027492
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
(4S)-2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 155698393
2-buta-1,3-dien-2-yl-6-ethyl-4-phenyl-3,4-dihydro-1H-isoquinoline
CID 155140742

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 164785802) is 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccc(-c3ccccc3)cc2[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is GCCNTXHFCIEJLK-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H21NO/c1-2-24(26)25-16-21-14-13-20(18-9-5-3-6-10-18)15-22(21)23(17-25)19-11-7-4-8-12-19/h2-15,23H,1,16-17H2/t23-/m0/s1.
What are the key properties of 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 339.44 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 164785802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).