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

C29H27ClN2O6 — CID 23832079

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

[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (PubChem CID 23832079) has the molecular formula C29H27ClN2O6 and a molecular weight of 535.00 g/mol. Its IUPAC name is [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
• PubChem CID: 23832079
• Molecular Formula: C29H27ClN2O6
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.16
• IUPAC Name: [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate
• SMILES: CCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cc(OC)cc(OC)c1
• InChI: InChI=1S/C29H27ClN2O6/c1-5-24(27(33)31-19-14-20(36-3)16-21(15-19)37-4)38-29(35)26-25(17-10-12-18(30)13-11-17)22-8-6-7-9-23(22)28(34)32(26)2/h6-16,24H,5H2,1-4H3,(H,31,33)
• InChIKey: BAARGVVCPXFYBE-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

The IUPAC name of [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate (CID 23832079) is [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate.

What is the SMILES notation for [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

The canonical SMILES for [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is CCC(OC(=O)c1c(-c2ccc(Cl)cc2)c2ccccc2c(=O)n1C)C(=O)Nc1cc(OC)cc(OC)c1.

What is the InChIKey of [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

The InChIKey is BAARGVVCPXFYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O6/c1-5-24(27(33)31-19-14-20(36-3)16-21(15-19)37-4)38-29(35)26-25(17-10-12-18(30)13-11-17)22-8-6-7-9-23(22)28(34)32(26)2/h6-16,24H,5H2,1-4H3,(H,31,33).

What are the key properties of [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate?

[1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate has a molecular weight of 535.00 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(3,5-dimethoxyanilino)-1-oxobutan-2-yl] 4-(4-chlorophenyl)-2-methyl-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23832079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).