3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid

C28H24N2O6 — CID 23888274

IUPAC3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C28H24N2O6/c1-3-22(25(31)29-19-13-9-12-18(16-19)27(33)34)36-28(35)24-23(17-10-5-4-6-11-17)20-14-7-8-15-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31)(H,33,34)
InChIKeyJZRCMBGUVUDMOP-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.48
Rot. Bonds7

About 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid

3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid (PubChem CID 23888274) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
PubChem CID23888274
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C28H24N2O6/c1-3-22(25(31)29-19-13-9-12-18(16-19)27(33)34)36-28(35)24-23(17-10-5-4-6-11-17)20-14-7-8-15-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31)(H,33,34)
InChIKeyJZRCMBGUVUDMOP-UHFFFAOYSA-N
XLogP4.48
TPSA114.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23832070
[1-(3,5-dimethylanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23803301
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23944256
[1-(2,4-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23888270
[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[1-(2,3-dichloroanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23774198
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23860376
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23972270
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23745101
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23745134
3-[2-(2-chloropyridine-4-carbonyl)oxybutanoylamino]benzoic acid
CID 23745016

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid?
The IUPAC name of 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid (CID 23888274) is 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid.
What is the SMILES notation for 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid?
The canonical SMILES for 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid is CCC(OC(=O)c1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid?
The InChIKey is JZRCMBGUVUDMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-3-22(25(31)29-19-13-9-12-18(16-19)27(33)34)36-28(35)24-23(17-10-5-4-6-11-17)20-14-7-8-15-21(20)26(32)30(24)2/h4-16,22H,3H2,1-2H3,(H,29,31)(H,33,34).
What are the key properties of 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid?
3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid has a molecular weight of 484.51 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-1-oxo-4-phenylisoquinoline-3-carbonyl)oxybutanoylamino]benzoic acid is sourced from PubChem (CID 23888274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).