methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate

C27H26N2O4 — CID 53120677

IUPACmethyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H26N2O4/c1-18-9-4-5-11-21(18)17-28-26(32)27(2)16-20-10-6-7-14-23(20)24(30)29(27)22-13-8-12-19(15-22)25(31)33-3/h4-15H,16-17H2,1-3H3,(H,28,32)
InChIKeyXAHMJLDSLKTHGJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.06
Rot. Bonds5

About methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate

methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate (PubChem CID 53120677) has the molecular formula C27H26N2O4 and a molecular weight of 442.52 g/mol. Its IUPAC name is methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
PubChem CID53120677
Molecular FormulaC27H26N2O4
Molecular Weight442.52 g/mol
Exact Mass442.19
IUPAC Namemethyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccccc2C)c1
InChIInChI=1S/C27H26N2O4/c1-18-9-4-5-11-21(18)17-28-26(32)27(2)16-20-10-6-7-14-23(20)24(30)29(27)22-13-8-12-19(15-22)25(31)33-3/h4-15H,16-17H2,1-3H3,(H,28,32)
InChIKeyXAHMJLDSLKTHGJ-UHFFFAOYSA-N
XLogP4.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate with MolForge

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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)-2-(3,5-dimethylphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089382
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
(3R)-2-(4-fluorophenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089437
(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
2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120656
(3R)-2-[(3-methoxyphenyl)methyl]-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089385
N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120692
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate?
The IUPAC name of methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate (CID 53120677) is methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate?
The canonical SMILES for methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate is COC(=O)c1cccc(N2C(=O)c3ccccc3CC2(C)C(=O)NCc2ccccc2C)c1.
What is the InChIKey of methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate?
The InChIKey is XAHMJLDSLKTHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4/c1-18-9-4-5-11-21(18)17-28-26(32)27(2)16-20-10-6-7-14-23(20)24(30)29(27)22-13-8-12-19(15-22)25(31)33-3/h4-15H,16-17H2,1-3H3,(H,28,32).
What are the key properties of methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate?
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate has a molecular weight of 442.52 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate is sourced from PubChem (CID 53120677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).