[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

C32H29N3O7S — CID 21171467

About [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171467) has the molecular formula C32H29N3O7S and a molecular weight of 599.67 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 21171467
• Molecular Formula: C32H29N3O7S
• Molecular Weight: 599.67 g/mol
• Exact Mass: 599.17
• IUPAC Name: [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc5c(cc4C#N)CCCCC5)C3=O)cc2)cc1OC
• InChI: InChI=1S/C32H29N3O7S/c1-40-26-13-10-21(15-27(26)41-2)25(36)18-42-32(39)19-8-11-23(12-9-19)35-29(37)16-28(31(35)38)43-30-22(17-33)14-20-6-4-3-5-7-24(20)34-30/h8-15,28H,3-7,16,18H2,1-2H3
• InChIKey: LABYZHRFSVUWQU-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 135.89 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.67
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171467) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(Sc4nc5c(cc4C#N)CCCCC5)C3=O)cc2)cc1OC.

What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is LABYZHRFSVUWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O7S/c1-40-26-13-10-21(15-27(26)41-2)25(36)18-42-32(39)19-8-11-23(12-9-19)35-29(37)16-28(31(35)38)43-30-22(17-33)14-20-6-4-3-5-7-24(20)34-30/h8-15,28H,3-7,16,18H2,1-2H3.

What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate?

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 599.67 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).