3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C32H29ClN4O4 — CID 170784246

About 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170784246) has the molecular formula C32H29ClN4O4 and a molecular weight of 569.06 g/mol. Its IUPAC name is 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170784246
• Molecular Formula: C32H29ClN4O4
• Molecular Weight: 569.06 g/mol
• Exact Mass: 568.19
• IUPAC Name: 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(C(=O)N4CC5CC(C4)N5Cc4ccccc4-c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H29ClN4O4/c33-23-8-5-19(6-9-23)26-4-2-1-3-21(26)15-36-24-14-25(36)18-35(17-24)31(40)20-7-10-27-22(13-20)16-37(32(27)41)28-11-12-29(38)34-30(28)39/h1-10,13,24-25,28H,11-12,14-18H2,(H,34,38,39)
• InChIKey: ONTZWYHKCQRARV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.06
LogP ≤ 5	3.87
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-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170784246) is 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(C(=O)N4CC5CC(C4)N5Cc4ccccc4-c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ONTZWYHKCQRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O4/c33-23-8-5-19(6-9-23)26-4-2-1-3-21(26)15-36-24-14-25(36)18-35(17-24)31(40)20-7-10-27-22(13-20)16-37(32(27)41)28-11-12-29(38)34-30(28)39/h1-10,13,24-25,28H,11-12,14-18H2,(H,34,38,39).

What are the key properties of 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 569.06 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[6-[[2-(4-chlorophenyl)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170784246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).