(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C19H20N2O3 — CID 95096417

IUPAC(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2C)cc1
InChIInChI=1S/C19H20N2O3/c1-21-17(22)11-14-5-3-4-6-16(14)18(21)19(23)20-12-13-7-9-15(24-2)10-8-13/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyLGYVIIYZBBZIJZ-SFHVURJKSA-N
MW324.38 g/mol
LogP2.07
Rot. Bonds4

About (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096417) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096417
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2C)cc1
InChIInChI=1S/C19H20N2O3/c1-21-17(22)11-14-5-3-4-6-16(14)18(21)19(23)20-12-13-7-9-15(24-2)10-8-13/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m0/s1
InChIKeyLGYVIIYZBBZIJZ-SFHVURJKSA-N
XLogP2.07
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
(1R)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096335
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096429
(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096386
N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147599
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
(1S)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096290
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
(1R)-2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096484
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096417) is (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is COc1ccc(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2C)cc1.
What is the InChIKey of (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is LGYVIIYZBBZIJZ-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-21-17(22)11-14-5-3-4-6-16(14)18(21)19(23)20-12-13-7-9-15(24-2)10-8-13/h3-10,18H,11-12H2,1-2H3,(H,20,23)/t18-/m0/s1.
What are the key properties of (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).