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

C20H22N2O4 — CID 95096386

IUPAC(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2c3ccccc3CC(=O)N2C)c1OC
InChIInChI=1S/C20H22N2O4/c1-22-17(23)11-13-7-4-5-9-15(13)18(22)20(24)21-12-14-8-6-10-16(25-2)19(14)26-3/h4-10,18H,11-12H2,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyCMXIYYSLKTVASO-GOSISDBHSA-N
MW354.41 g/mol
LogP2.08
Rot. Bonds5

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

(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096386) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096386
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCOc1cccc(CNC(=O)[C@H]2c3ccccc3CC(=O)N2C)c1OC
InChIInChI=1S/C20H22N2O4/c1-22-17(23)11-13-7-4-5-9-15(13)18(22)20(24)21-12-14-8-6-10-16(25-2)19(14)26-3/h4-10,18H,11-12H2,1-3H3,(H,21,24)/t18-/m1/s1
InChIKeyCMXIYYSLKTVASO-GOSISDBHSA-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

(1S)-2-benzyl-N-[(2,3-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096463
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096429
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147773
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1R)-2-benzyl-N-[(2,5-dimethoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096484
N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-1-oxo-3,4-dihydropyrrolo[1,2-a]pyrazine-3-carboxamide
CID 91919704
N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2-(2-oxoazetidin-1-yl)propanamide
CID 1495599
(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096340
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096232
(1R)-N-cyclopentyl-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95051142

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096386) is (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is COc1cccc(CNC(=O)[C@H]2c3ccccc3CC(=O)N2C)c1OC.
What is the InChIKey of (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is CMXIYYSLKTVASO-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-22-17(23)11-13-7-4-5-9-15(13)18(22)20(24)21-12-14-8-6-10-16(25-2)19(14)26-3/h4-10,18H,11-12H2,1-3H3,(H,21,24)/t18-/m1/s1.
What are the key properties of (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1R)-N-[(2,3-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 (1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).