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

C19H19NO2 — CID 155140645

IUPAC1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C19H19NO2/c1-3-19(21)20-12-15-7-4-5-10-17(15)18(13-20)14-8-6-9-16(11-14)22-2/h3-11,18H,1,12-13H2,2H3/t18-/m0/s1
InChIKeyKVPHLRPQHIKILF-SFHVURJKSA-N
MW293.37 g/mol
LogP3.36
Rot. Bonds3

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

1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 155140645) has the molecular formula C19H19NO2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID155140645
Molecular FormulaC19H19NO2
Molecular Weight293.37 g/mol
Exact Mass293.14
IUPAC Name1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1Cc2ccccc2[C@H](c2cccc(OC)c2)C1
InChIInChI=1S/C19H19NO2/c1-3-19(21)20-12-15-7-4-5-10-17(15)18(13-20)14-8-6-9-16(11-14)22-2/h3-11,18H,1,12-13H2,2H3/t18-/m0/s1
InChIKeyKVPHLRPQHIKILF-SFHVURJKSA-N
XLogP3.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4R)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 155140628
1-[(4R)-7-methoxy-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 167096930
2-chloro-1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 154727161
(4S)-4-phenyl-2-prop-2-enoyl-3,4-dihydro-1H-isoquinoline-7-carbonitrile
CID 155698417
1-[(4S)-7-(2-methylpropoxy)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785800
1-[(4S)-4,6-diphenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785802
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-[(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-(4-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 144832355
1-[(4S)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;1-[(4R)-7-chloro-4-pyridin-3-yl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 165079990
1-[(4S)-6-(2-hydroxyethyl)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 164785867

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 155140645) is 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1Cc2ccccc2[C@H](c2cccc(OC)c2)C1.
What is the InChIKey of 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is KVPHLRPQHIKILF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19NO2/c1-3-19(21)20-12-15-7-4-5-10-17(15)18(13-20)14-8-6-9-16(11-14)22-2/h3-11,18H,1,12-13H2,2H3/t18-/m0/s1.
What are the key properties of 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 293.37 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 155140645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).