[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

C27H23ClN2O6 — CID 23773459

IUPAC[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C27H23ClN2O6/c1-30-25(27(33)36-15-23(31)29-21-14-18(34-2)12-13-22(21)35-3)24(16-8-10-17(28)11-9-16)19-6-4-5-7-20(19)26(30)32/h4-14H,15H2,1-3H3,(H,29,31)
InChIKeyKZFYACZDILNTCR-UHFFFAOYSA-N
MW506.94 g/mol
LogP4.67
Rot. Bonds7

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23773459) has the molecular formula C27H23ClN2O6 and a molecular weight of 506.94 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
PubChem CID23773459
Molecular FormulaC27H23ClN2O6
Molecular Weight506.94 g/mol
Exact Mass506.12
IUPAC Name[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
SMILESCOc1ccc(OC)c(NC(=O)COC(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c(=O)n2C)c1
InChIInChI=1S/C27H23ClN2O6/c1-30-25(27(33)36-15-23(31)29-21-14-18(34-2)12-13-22(21)35-3)24(16-8-10-17(28)11-9-16)19-6-4-5-7-20(19)26(30)32/h4-14H,15H2,1-3H3,(H,29,31)
InChIKeyKZFYACZDILNTCR-UHFFFAOYSA-N
XLogP4.67
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate 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

[2-(2-fluoroanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23887606
[1-(2,5-dimethoxyanilino)-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 23972270
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 2489330
[2-oxo-2-(4-phenoxyanilino)ethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802633
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 2602915
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23971846
[2-(4-ethoxyanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23802631
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 3-chloro-4-fluorobenzoate
CID 46859587
[2-(4-iodoanilino)-2-oxoethyl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23971557
[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
CID 23832079
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515970
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(4-chlorophenyl)sulfanylacetate
CID 2497046

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23773459) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)c2c(-c3ccc(Cl)cc3)c3ccccc3c(=O)n2C)c1.
What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
The InChIKey is KZFYACZDILNTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O6/c1-30-25(27(33)36-15-23(31)29-21-14-18(34-2)12-13-22(21)35-3)24(16-8-10-17(28)11-9-16)19-6-4-5-7-20(19)26(30)32/h4-14H,15H2,1-3H3,(H,29,31).
What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 506.94 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23773459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).