3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate

C30H44N6O6 — CID 24992995

About 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate

3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate (PubChem CID 24992995) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate
• PubChem CID: 24992995
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate
• SMILES: CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3CCCOC(=O)N2CCC(OC(=O)N(C)C)CC2)c2ccccc21
• InChI: InChI=1S/C30H44N6O6/c1-20(2)35-25-8-5-6-9-26(25)36(28(35)38)27(37)31-21-18-22-10-11-23(19-21)34(22)14-7-17-41-30(40)33-15-12-24(13-16-33)42-29(39)32(3)4/h5-6,8-9,20-24H,7,10-19H2,1-4H3,(H,31,37)
• InChIKey: PPPQKCFVIZQBRX-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate?

The IUPAC name of 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate (CID 24992995) is 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate.

What is the SMILES notation for 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate?

The canonical SMILES for 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate is CC(C)n1c(=O)n(C(=O)NC2CC3CCC(C2)N3CCCOC(=O)N2CCC(OC(=O)N(C)C)CC2)c2ccccc21.

What is the InChIKey of 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate?

The InChIKey is PPPQKCFVIZQBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-20(2)35-25-8-5-6-9-26(25)36(28(35)38)27(37)31-21-18-22-10-11-23(19-21)34(22)14-7-17-41-30(40)33-15-12-24(13-16-33)42-29(39)32(3)4/h5-6,8-9,20-24H,7,10-19H2,1-4H3,(H,31,37).

What are the key properties of 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate?

3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate has a molecular weight of 584.72 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2-oxo-3-propan-2-ylbenzimidazole-1-carbonyl)amino]-8-azabicyclo[3.2.1]octan-8-yl]propyl 4-(dimethylcarbamoyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 24992995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).