1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide

C23H28N2O5 — CID 78849388

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide (PubChem CID 78849388) has the molecular formula C23H28N2O5 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide
• PubChem CID: 78849388
• Molecular Formula: C23H28N2O5
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.20
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(CCN2CC(C(=O)NC3CCCc4occc43)CC2=O)cc1OC
• InChI: InChI=1S/C23H28N2O5/c1-28-20-7-6-15(12-21(20)29-2)8-10-25-14-16(13-22(25)26)23(27)24-18-4-3-5-19-17(18)9-11-30-19/h6-7,9,11-12,16,18H,3-5,8,10,13-14H2,1-2H3,(H,24,27)
• InChIKey: VCGYUSUHFACIOM-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 81.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide (CID 78849388) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide is COc1ccc(CCN2CC(C(=O)NC3CCCc4occc43)CC2=O)cc1OC.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide?

The InChIKey is VCGYUSUHFACIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5/c1-28-20-7-6-15(12-21(20)29-2)8-10-25-14-16(13-22(25)26)23(27)24-18-4-3-5-19-17(18)9-11-30-19/h6-7,9,11-12,16,18H,3-5,8,10,13-14H2,1-2H3,(H,24,27).

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 412.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-N-(4,5,6,7-tetrahydro-1-benzofuran-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 78849388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).