(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

C20H22N2O4 — CID 95096429

IUPAC(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2C)c1
InChIInChI=1S/C20H22N2O4/c1-22-18(23)11-13-6-4-5-7-16(13)19(22)20(24)21-12-14-10-15(25-2)8-9-17(14)26-3/h4-10,19H,11-12H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyKWTACGBNLNXCEM-IBGZPJMESA-N
MW354.41 g/mol
LogP2.08
Rot. Bonds5

About (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide

(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096429) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096429
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2C)c1
InChIInChI=1S/C20H22N2O4/c1-22-18(23)11-13-6-4-5-7-16(13)19(22)20(24)21-12-14-10-15(25-2)8-9-17(14)26-3/h4-10,19H,11-12H2,1-3H3,(H,21,24)/t19-/m0/s1
InChIKeyKWTACGBNLNXCEM-IBGZPJMESA-N
XLogP2.08
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096484
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096386
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096125
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
(1R)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096335
(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
cis-(1S,2R)-2-N-tert-butyl-1-N-[(2,5-dimethoxyphenyl)methyl]cyclohexane-1,2-dicarboxamide
CID 46982400
(1R)-N-cyclopentyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95051142
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147773

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096429) is (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is COc1ccc(OC)c(CNC(=O)[C@@H]2c3ccccc3CC(=O)N2C)c1.
What is the InChIKey of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is KWTACGBNLNXCEM-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22-18(23)11-13-6-4-5-7-16(13)19(22)20(24)21-12-14-10-15(25-2)8-9-17(14)26-3/h4-10,19H,11-12H2,1-3H3,(H,21,24)/t19-/m0/s1.
What are the key properties of (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).