methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate

C25H20N2O5 — CID 22549874

IUPACmethyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20N2O5/c1-31-19-7-5-6-18(14-19)27-15-22(20-8-3-4-9-21(20)24(27)29)23(28)26-17-12-10-16(11-13-17)25(30)32-2/h3-15H,1-2H3,(H,26,28)
InChIKeyQVVZAPPTZOHDET-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.04
Rot. Bonds5

About methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate

methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate (PubChem CID 22549874) has the molecular formula C25H20N2O5 and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
PubChem CID22549874
Molecular FormulaC25H20N2O5
Molecular Weight428.44 g/mol
Exact Mass428.14
IUPAC Namemethyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C25H20N2O5/c1-31-19-7-5-6-18(14-19)27-15-22(20-8-3-4-9-21(20)24(27)29)23(28)26-17-12-10-16(11-13-17)25(30)32-2/h3-15H,1-2H3,(H,26,28)
InChIKeyQVVZAPPTZOHDET-UHFFFAOYSA-N
XLogP4.04
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-ethylphenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549816
2-(3-methoxyphenyl)-1-oxo-N-pyridin-3-ylisoquinoline-4-carboxamide
CID 6625931
N-(2-cyanophenyl)-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 46273520
methyl 4-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404
2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylic acid
CID 3242980
methyl 4-[(1-oxo-2-propan-2-ylisoquinoline-4-carbonyl)amino]benzoate
CID 71946796
2-(3-methoxyphenyl)-1-oxo-N-(1,3-thiazol-2-yl)isoquinoline-4-carboxamide
CID 126459305
N-[(2-chlorophenyl)methyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 6625975
N-[3-(3-fluoro-4-methylanilino)-3-oxopropyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 126478731
pentyl 2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092757
N-(6-acetamido-3-pyridinyl)-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549670
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 22549821

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate (CID 22549874) is methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2cn(-c3cccc(OC)c3)c(=O)c3ccccc23)cc1.
What is the InChIKey of methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
The InChIKey is QVVZAPPTZOHDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O5/c1-31-19-7-5-6-18(14-19)27-15-22(20-8-3-4-9-21(20)24(27)29)23(28)26-17-12-10-16(11-13-17)25(30)32-2/h3-15H,1-2H3,(H,26,28).
What are the key properties of methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate?
methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate has a molecular weight of 428.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-methoxyphenyl)-1-oxoisoquinoline-4-carbonyl]amino]benzoate is sourced from PubChem (CID 22549874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).