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

C26H23ClN2O4 — CID 95089486

IUPACmethyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H23ClN2O4/c1-26(25(32)28-16-17-10-12-20(27)13-11-17)15-19-6-3-4-9-22(19)23(30)29(26)21-8-5-7-18(14-21)24(31)33-2/h3-14H,15-16H2,1-2H3,(H,28,32)/t26-/m1/s1
InChIKeyOBFPGCPMOGHJFN-AREMUKBSSA-N
MW462.93 g/mol
LogP4.40
Rot. Bonds5

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

methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate (PubChem CID 95089486) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate
PubChem CID95089486
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Namemethyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate
SMILESCOC(=O)c1cccc(N2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C26H23ClN2O4/c1-26(25(32)28-16-17-10-12-20(27)13-11-17)15-19-6-3-4-9-22(19)23(30)29(26)21-8-5-7-18(14-21)24(31)33-2/h3-14H,15-16H2,1-2H3,(H,28,32)/t26-/m1/s1
InChIKeyOBFPGCPMOGHJFN-AREMUKBSSA-N
XLogP4.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-methyl-2-(3-methylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120692
methyl 3-[3-methyl-3-[(2-methylphenyl)methylcarbamoyl]-1-oxo-4H-isoquinolin-2-yl]benzoate
CID 53120677
(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
(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
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
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
CID 95089364
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93075918
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089370

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate?
The IUPAC name of methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate (CID 95089486) is methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate?
The canonical SMILES for methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate is COC(=O)c1cccc(N2C(=O)c3ccccc3C[C@]2(C)C(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate?
The InChIKey is OBFPGCPMOGHJFN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-26(25(32)28-16-17-10-12-20(27)13-11-17)15-19-6-3-4-9-22(19)23(30)29(26)21-8-5-7-18(14-21)24(31)33-2/h3-14H,15-16H2,1-2H3,(H,28,32)/t26-/m1/s1.
What are the key properties of methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate?
methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate has a molecular weight of 462.93 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]-3-methyl-1-oxo-4H-isoquinolin-2-yl]benzoate is sourced from PubChem (CID 95089486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).