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

C20H22N2O3 — CID 95096125

IUPAC(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C20H22N2O3/c1-3-22-18(23)12-15-6-4-5-7-17(15)19(22)20(24)21-13-14-8-10-16(25-2)11-9-14/h4-11,19H,3,12-13H2,1-2H3,(H,21,24)/t19-/m1/s1
InChIKeyKNNWAPWAWBVCRW-LJQANCHMSA-N
MW338.41 g/mol
LogP2.46
Rot. Bonds5

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

(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096125) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096125
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
SMILESCCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(OC)cc1
InChIInChI=1S/C20H22N2O3/c1-3-22-18(23)12-15-6-4-5-7-17(15)19(22)20(24)21-13-14-8-10-16(25-2)11-9-14/h4-11,19H,3,12-13H2,1-2H3,(H,21,24)/t19-/m1/s1
InChIKeyKNNWAPWAWBVCRW-LJQANCHMSA-N
XLogP2.46
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-2-ethyl-N-[(4-fluorophenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096122
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
(1R)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096335
N-[(4-ethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147599
(1S)-3-oxo-N-[(4-propan-2-yloxyphenyl)methyl]-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096290
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
N-[(4-bromophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147587
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
(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
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(1S)-N-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096128

Frequently Asked Questions

What is the IUPAC name of (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide (CID 95096125) is (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is CCN1C(=O)Cc2ccccc2[C@@H]1C(=O)NCc1ccc(OC)cc1.
What is the InChIKey of (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is KNNWAPWAWBVCRW-LJQANCHMSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-22-18(23)12-15-6-4-5-7-17(15)19(22)20(24)21-13-14-8-10-16(25-2)11-9-14/h4-11,19H,3,12-13H2,1-2H3,(H,21,24)/t19-/m1/s1.
What are the key properties of (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide?
(1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 338.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-ethyl-N-[(4-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).