3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine

C28H32ClN3O4 — CID 166469246

About 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine

3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine (PubChem CID 166469246) has the molecular formula C28H32ClN3O4 and a molecular weight of 510.03 g/mol. Its IUPAC name is 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine.

Molecular Properties

• Compound Name: 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine
• PubChem CID: 166469246
• Molecular Formula: C28H32ClN3O4
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.21
• IUPAC Name: 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine
• SMILES: O=C1CCC(N2Cc3c(ccc(OC4CCCCC4)c3Cl)C2=O)C(=O)N1.c1ccc(C2CNC2)cc1
• InChI: InChI=1S/C19H21ClN2O4.C9H11N/c20-17-13-10-22(14-7-9-16(23)21-18(14)24)19(25)12(13)6-8-15(17)26-11-4-2-1-3-5-11;1-2-4-8(5-3-1)9-6-10-7-9/h6,8,11,14H,1-5,7,9-10H2,(H,21,23,24);1-5,9-10H,6-7H2
• InChIKey: QIIPFDUJLBNPGW-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
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-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine?

The IUPAC name of 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine (CID 166469246) is 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine.

What is the SMILES notation for 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine?

The canonical SMILES for 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine is O=C1CCC(N2Cc3c(ccc(OC4CCCCC4)c3Cl)C2=O)C(=O)N1.c1ccc(C2CNC2)cc1.

What is the InChIKey of 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine?

The InChIKey is QIIPFDUJLBNPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4.C9H11N/c20-17-13-10-22(14-7-9-16(23)21-18(14)24)19(25)12(13)6-8-15(17)26-11-4-2-1-3-5-11;1-2-4-8(5-3-1)9-6-10-7-9/h6,8,11,14H,1-5,7,9-10H2,(H,21,23,24);1-5,9-10H,6-7H2.

What are the key properties of 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine?

3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine has a molecular weight of 510.03 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-chloro-6-cyclohexyloxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-phenylazetidine is sourced from PubChem (CID 166469246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).