2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one

C20H21NO — CID 46895860

IUPAC2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one
SMILESC=C(C)C1(C)Cc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21NO/c1-15(2)20(3)13-17-11-7-8-12-18(17)19(22)21(20)14-16-9-5-4-6-10-16/h4-12H,1,13-14H2,2-3H3
InChIKeyOEFDKRNMHUGAMB-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.22
Rot. Bonds3

About 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one

2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one (PubChem CID 46895860) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one
PubChem CID46895860
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one
SMILESC=C(C)C1(C)Cc2ccccc2C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H21NO/c1-15(2)20(3)13-17-11-7-8-12-18(17)19(22)21(20)14-16-9-5-4-6-10-16/h4-12H,1,13-14H2,2-3H3
InChIKeyOEFDKRNMHUGAMB-UHFFFAOYSA-N
XLogP4.22
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N,2-dibenzyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089584
(3S)-2-benzyl-N-cyclohexyl-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92701404
(3S)-3-methyl-N-(4-methylcyclohexyl)-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734753
(3R)-3-methyl-N-[(2-methylphenyl)methyl]-2-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089425
(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
2-[(3-chlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53011572
(3R)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071551
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
(3S)-2-[(4-ethoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071574
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089379
1-benzyl-2,2-dimethyl-3H-quinolin-4-one
CID 139227185
N-cyclooctyl-3-methyl-1-oxo-2-(2-phenylethyl)-4H-isoquinoline-3-carboxamide
CID 20885762

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one?
The IUPAC name of 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one (CID 46895860) is 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one is C=C(C)C1(C)Cc2ccccc2C(=O)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one?
The InChIKey is OEFDKRNMHUGAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-15(2)20(3)13-17-11-7-8-12-18(17)19(22)21(20)14-16-9-5-4-6-10-16/h4-12H,1,13-14H2,2-3H3.
What are the key properties of 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one?
2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one has a molecular weight of 291.39 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-methyl-3-prop-1-en-2-yl-4H-isoquinolin-1-one is sourced from PubChem (CID 46895860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).