[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

C25H24N2O7 — CID 55399640

About [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 55399640) has the molecular formula C25H24N2O7 and a molecular weight of 464.47 g/mol. Its IUPAC name is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 55399640
• Molecular Formula: C25H24N2O7
• Molecular Weight: 464.47 g/mol
• Exact Mass: 464.16
• IUPAC Name: [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: COc1ccc(OC)c(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1
• InChI: InChI=1S/C25H24N2O7/c1-31-18-9-10-21(32-2)19(13-18)26-23(28)15-34-25(30)20-12-16-6-3-4-7-17(16)14-27(20)24(29)22-8-5-11-33-22/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,28)
• InChIKey: ATUXZDYFTIKSMR-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 107.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.47
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 55399640) is [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is COc1ccc(OC)c(NC(=O)COC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)c1.

What is the InChIKey of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is ATUXZDYFTIKSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O7/c1-31-18-9-10-21(32-2)19(13-18)26-23(28)15-34-25(30)20-12-16-6-3-4-7-17(16)14-27(20)24(29)22-8-5-11-33-22/h3-11,13,20H,12,14-15H2,1-2H3,(H,26,28).

What are the key properties of [2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate?

[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 464.47 g/mol, XLogP of 3.05, 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] 2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 55399640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).