4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H44N4O4 — CID 167279947

About 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167279947) has the molecular formula C31H44N4O4 and a molecular weight of 536.72 g/mol. Its IUPAC name is 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 167279947
• Molecular Formula: C31H44N4O4
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.34
• IUPAC Name: 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CC1CC2CC(C1)CC(C)(CNCCCCCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2
• InChI: InChI=1S/C31H44N4O4/c1-20-14-21-16-22(15-20)18-31(2,17-21)19-32-12-5-3-4-6-13-33-24-9-7-8-23-27(24)30(39)35(29(23)38)25-10-11-26(36)34-28(25)37/h7-9,20-22,25,32-33H,3-6,10-19H2,1-2H3,(H,34,36,37)
• InChIKey: SHYOUTHIEOQZAT-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	3
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 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167279947) is 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CC1CC2CC(C1)CC(C)(CNCCCCCCNc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)C2.

What is the InChIKey of 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is SHYOUTHIEOQZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N4O4/c1-20-14-21-16-22(15-20)18-31(2,17-21)19-32-12-5-3-4-6-13-33-24-9-7-8-23-27(24)30(39)35(29(23)38)25-10-11-26(36)34-28(25)37/h7-9,20-22,25,32-33H,3-6,10-19H2,1-2H3,(H,34,36,37).

What are the key properties of 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 536.72 g/mol, XLogP of 4.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)methylamino]hexylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167279947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).