5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H33ClN4O5 — CID 166993602

About 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166993602) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166993602
• Molecular Formula: C30H33ClN4O5
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.21
• IUPAC Name: 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(c5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H33ClN4O5/c31-21-7-5-19(6-8-21)20-13-16-34(17-14-20)27(37)4-2-1-3-15-32-22-9-10-23-24(18-22)30(40)35(29(23)39)25-11-12-26(36)33-28(25)38/h5-10,18,20,25,32H,1-4,11-17H2,(H,33,36,38)
• InChIKey: OQSMNKJYUSMFKZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 115.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166993602) is 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCC(=O)N4CCC(c5ccc(Cl)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is OQSMNKJYUSMFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c31-21-7-5-19(6-8-21)20-13-16-34(17-14-20)27(37)4-2-1-3-15-32-22-9-10-23-24(18-22)30(40)35(29(23)39)25-11-12-26(36)33-28(25)38/h5-10,18,20,25,32H,1-4,11-17H2,(H,33,36,38).

What are the key properties of 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 565.07 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[4-(4-chlorophenyl)piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166993602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).