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

C21H24N2O2 — CID 95096301

IUPAC(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2c3ccccc3CC(=O)N2C(C)C)c1
InChIInChI=1S/C21H24N2O2/c1-14(2)23-19(24)12-17-9-4-5-10-18(17)20(23)21(25)22-13-16-8-6-7-15(3)11-16/h4-11,14,20H,12-13H2,1-3H3,(H,22,25)/t20-/m1/s1
InChIKeyOUMZYMSQFPKKMI-HXUWFJFHSA-N
MW336.44 g/mol
LogP3.15
Rot. Bonds4

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

(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide (PubChem CID 95096301) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
PubChem CID95096301
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name(1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
SMILESCc1cccc(CNC(=O)[C@H]2c3ccccc3CC(=O)N2C(C)C)c1
InChIInChI=1S/C21H24N2O2/c1-14(2)23-19(24)12-17-9-4-5-10-18(17)20(23)21(25)22-13-16-8-6-7-15(3)11-16/h4-11,14,20H,12-13H2,1-3H3,(H,22,25)/t20-/m1/s1
InChIKeyOUMZYMSQFPKKMI-HXUWFJFHSA-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

N-[(3-chlorophenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147626
(1S)-N-[(2-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096340
N-[(5-methylfuran-2-yl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147635
(1R)-3-oxo-2-propan-2-yl-N-(thiophen-2-ylmethyl)-1,4-dihydroisoquinoline-1-carboxamide
CID 95096376
(1R)-3-oxo-N-[[(2S)-oxolan-2-yl]methyl]-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096305
N-[(3,4-dimethylphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 53147588
(1S)-2-(2-methoxyethyl)-N-[(3-methoxyphenyl)methyl]-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096602
(1S)-N-[(3-chlorophenyl)methyl]-2-(2-methoxyethyl)-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096579
(1S)-N-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-dihydroisoquinoline-1-carboxamide
CID 95096417
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096252
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The IUPAC name of (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide (CID 95096301) is (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide.
What is the SMILES notation for (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The canonical SMILES for (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide is Cc1cccc(CNC(=O)[C@H]2c3ccccc3CC(=O)N2C(C)C)c1.
What is the InChIKey of (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
The InChIKey is OUMZYMSQFPKKMI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(2)23-19(24)12-17-9-4-5-10-18(17)20(23)21(25)22-13-16-8-6-7-15(3)11-16/h4-11,14,20H,12-13H2,1-3H3,(H,22,25)/t20-/m1/s1.
What are the key properties of (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide?
(1R)-N-[(3-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 (1R)-N-[(3-methylphenyl)methyl]-3-oxo-2-propan-2-yl-1,4-dihydroisoquinoline-1-carboxamide is sourced from PubChem (CID 95096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).