N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide

C25H23ClN2O2 — CID 53120692

IUPACN-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1cccc(N2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClN2O2/c1-17-6-5-8-21(14-17)28-23(29)22-9-4-3-7-19(22)15-25(28,2)24(30)27-16-18-10-12-20(26)13-11-18/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyFUXUIFNCOBHFQD-UHFFFAOYSA-N
MW418.92 g/mol
LogP4.93
Rot. Bonds4

About N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide

N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide (PubChem CID 53120692) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
PubChem CID53120692
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC NameN-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
SMILESCc1cccc(N2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C25H23ClN2O2/c1-17-6-5-8-21(14-17)28-23(29)22-9-4-3-7-19(22)15-25(28,2)24(30)27-16-18-10-12-20(26)13-11-18/h3-14H,15-16H2,1-2H3,(H,27,30)
InChIKeyFUXUIFNCOBHFQD-UHFFFAOYSA-N
XLogP4.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.92
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 95089486
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590
N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120630
(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
(3S)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089382
N-[(4-chlorophenyl)methyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 16556934
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 53120677

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide (CID 53120692) is N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide is Cc1cccc(N2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
The InChIKey is FUXUIFNCOBHFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-17-6-5-8-21(14-17)28-23(29)22-9-4-3-7-19(22)15-25(28,2)24(30)27-16-18-10-12-20(26)13-11-18/h3-14H,15-16H2,1-2H3,(H,27,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide?
N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide has a molecular weight of 418.92 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 53120692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).