3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C33H37ClN4O4 — CID 170784327

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

3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784327) has the molecular formula C33H37ClN4O4 and a molecular weight of 589.14 g/mol. Its IUPAC name is 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784327
• Molecular Formula: C33H37ClN4O4
• Molecular Weight: 589.14 g/mol
• Exact Mass: 588.25
• IUPAC Name: 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CC1(C)CCC(C(=O)N2CCC(Nc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)=C(c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C33H37ClN4O4/c1-33(2)14-11-26(27(18-33)20-3-5-22(34)6-4-20)31(41)37-15-12-23(13-16-37)35-24-7-8-25-21(17-24)19-38(32(25)42)28-9-10-29(39)36-30(28)40/h3-8,17,23,28,35H,9-16,18-19H2,1-2H3,(H,36,39,40)
• InChIKey: INUZPLUAYDZXMA-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.14
LogP ≤ 5	5.17
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-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784327) is 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CC1(C)CCC(C(=O)N2CCC(Nc3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)=C(c2ccc(Cl)cc2)C1.

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

The InChIKey is INUZPLUAYDZXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClN4O4/c1-33(2)14-11-26(27(18-33)20-3-5-22(34)6-4-20)31(41)37-15-12-23(13-16-37)35-24-7-8-25-21(17-24)19-38(32(25)42)28-9-10-29(39)36-30(28)40/h3-8,17,23,28,35H,9-16,18-19H2,1-2H3,(H,36,39,40).

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

3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 589.14 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[1-[2-(4-chlorophenyl)-4,4-dimethylcyclohexene-1-carbonyl]piperidin-4-yl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).