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'}

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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).