4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione

C30H37N3O4 — CID 45197715

About 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione

4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione (PubChem CID 45197715) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• PubChem CID: 45197715
• Molecular Formula: C30H37N3O4
• Molecular Weight: 503.64 g/mol
• Exact Mass: 503.28
• IUPAC Name: 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione
• SMILES: CCC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1
• InChI: InChI=1S/C30H37N3O4/c1-3-23-11-4-5-17-32(23)28(34)22-10-8-16-31(20-22)26-14-7-13-25-27(26)30(36)33(29(25)35)18-15-21-9-6-12-24(19-21)37-2/h6-7,9,12-14,19,22-23H,3-5,8,10-11,15-18,20H2,1-2H3
• InChIKey: BTLBOYROEYSJLP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.64
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?

The IUPAC name of 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione (CID 45197715) is 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione.

What is the SMILES notation for 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?

The canonical SMILES for 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione is CCC1CCCCN1C(=O)C1CCCN(c2cccc3c2C(=O)N(CCc2cccc(OC)c2)C3=O)C1.

What is the InChIKey of 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?

The InChIKey is BTLBOYROEYSJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-3-23-11-4-5-17-32(23)28(34)22-10-8-16-31(20-22)26-14-7-13-25-27(26)30(36)33(29(25)35)18-15-21-9-6-12-24(19-21)37-2/h6-7,9,12-14,19,22-23H,3-5,8,10-11,15-18,20H2,1-2H3.

What are the key properties of 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione?

4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione has a molecular weight of 503.64 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-ethylpiperidine-1-carbonyl)piperidin-1-yl]-2-[2-(3-methoxyphenyl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 45197715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).