3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C30H34ClN3O4 — CID 170548206

About 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170548206) has the molecular formula C30H34ClN3O4 and a molecular weight of 536.07 g/mol. Its IUPAC name is 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170548206
• Molecular Formula: C30H34ClN3O4
• Molecular Weight: 536.07 g/mol
• Exact Mass: 535.22
• IUPAC Name: 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3ccc(CCCCCC(=O)N4CCC(c5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H34ClN3O4/c31-24-10-8-21(9-11-24)22-14-16-33(17-15-22)28(36)5-3-1-2-4-20-6-7-23-19-34(30(38)25(23)18-20)26-12-13-27(35)32-29(26)37/h6-11,18,22,26H,1-5,12-17,19H2,(H,32,35,37)
• InChIKey: VNOVOFAHGWCDOC-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.07
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170548206) is 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(CCCCCC(=O)N4CCC(c5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is VNOVOFAHGWCDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O4/c31-24-10-8-21(9-11-24)22-14-16-33(17-15-22)28(36)5-3-1-2-4-20-6-7-23-19-34(30(38)25(23)18-20)26-12-13-27(35)32-29(26)37/h6-11,18,22,26H,1-5,12-17,19H2,(H,32,35,37).

What are the key properties of 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 536.07 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170548206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).