3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H37ClN4O3 — CID 170784273

About 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784273) has the molecular formula C32H37ClN4O3 and a molecular weight of 561.13 g/mol. Its IUPAC name is 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784273
• Molecular Formula: C32H37ClN4O3
• Molecular Weight: 561.13 g/mol
• Exact Mass: 560.26
• IUPAC Name: 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H37ClN4O3/c33-26-9-7-23(8-10-26)27-5-3-1-2-4-24(27)20-36-16-14-35(15-17-36)19-22-6-11-28-25(18-22)21-37(32(28)40)29-12-13-30(38)34-31(29)39/h6-11,18,29H,1-5,12-17,19-21H2,(H,34,38,39)
• InChIKey: ZFIVMPNAXVEHCF-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.13
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
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 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784273) is 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCN(CC5=C(c6ccc(Cl)cc6)CCCCC5)CC4)ccc3C2=O)C(=O)N1.

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

The InChIKey is ZFIVMPNAXVEHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClN4O3/c33-26-9-7-23(8-10-26)27-5-3-1-2-4-24(27)20-36-16-14-35(15-17-36)19-22-6-11-28-25(18-22)21-37(32(28)40)29-12-13-30(38)34-31(29)39/h6-11,18,29H,1-5,12-17,19-21H2,(H,34,38,39).

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

3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 561.13 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).