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

C21H24N2O2 — CID 95096340

IUPAC(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1c2ccccc2CC(=O)N1C(C)C
InChIInChI=1S/C21H24N2O2/c1-14(2)23-19(24)12-16-9-6-7-11-18(16)20(23)21(25)22-13-17-10-5-4-8-15(17)3/h4-11,14,20H,12-13H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyDEINRIUTVDIJAR-FQEVSTJZSA-N
MW336.44 g/mol
LogP3.15
Rot. Bonds4

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

(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096340) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096340
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCc1ccccc1CNC(=O)[C@@H]1c2ccccc2CC(=O)N1C(C)C
InChIInChI=1S/C21H24N2O2/c1-14(2)23-19(24)12-16-9-6-7-11-18(16)20(23)21(25)22-13-17-10-5-4-8-15(17)3/h4-11,14,20H,12-13H2,1-3H3,(H,22,25)/t20-/m0/s1
InChIKeyDEINRIUTVDIJAR-FQEVSTJZSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096301
(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 95096376
(1R)-N-[(4-methoxyphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096335
N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147626
(1R)-3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096305
N-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147665
(1R)-N-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096386
(1R)-3-oxo-2-propyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4-dihydroisoquinoline-1-carboxamide
CID 95096232
N-[(2-bromophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 53147773
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
2-[(2-methylphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 43399826
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096429

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide (CID 95096340) is (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide is Cc1ccccc1CNC(=O)[C@@H]1c2ccccc2CC(=O)N1C(C)C.
What is the InChIKey of (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is DEINRIUTVDIJAR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(2)23-19(24)12-16-9-6-7-11-18(16)20(23)21(25)22-13-17-10-5-4-8-15(17)3/h4-11,14,20H,12-13H2,1-3H3,(H,22,25)/t20-/m0/s1.
What are the key properties of (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide has a molecular weight of 336.44 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).