N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide

C31H35N3O5S — CID 45175074

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide (PubChem CID 45175074) has the molecular formula C31H35N3O5S and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• PubChem CID: 45175074
• Molecular Formula: C31H35N3O5S
• Molecular Weight: 561.70 g/mol
• Exact Mass: 561.23
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide
• SMILES: COc1ccc(CCN(C)C(=O)C2CCCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)C2)cc1OC
• InChI: InChI=1S/C31H35N3O5S/c1-20(27-11-7-17-40-27)34-30(36)23-9-5-10-24(28(23)31(34)37)33-15-6-8-22(19-33)29(35)32(2)16-14-21-12-13-25(38-3)26(18-21)39-4/h5,7,9-13,17-18,20,22H,6,8,14-16,19H2,1-4H3
• InChIKey: WZYLIGOQPBOQAG-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 79.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.70
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide (CID 45175074) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide is COc1ccc(CCN(C)C(=O)C2CCCN(c3cccc4c3C(=O)N(C(C)c3cccs3)C4=O)C2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?

The InChIKey is WZYLIGOQPBOQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5S/c1-20(27-11-7-17-40-27)34-30(36)23-9-5-10-24(28(23)31(34)37)33-15-6-8-22(19-33)29(35)32(2)16-14-21-12-13-25(38-3)26(18-21)39-4/h5,7,9-13,17-18,20,22H,6,8,14-16,19H2,1-4H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide has a molecular weight of 561.70 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[1,3-dioxo-2-(1-thiophen-2-ylethyl)isoindol-4-yl]-N-methylpiperidine-3-carboxamide is sourced from PubChem (CID 45175074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).