2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone

C34H38Cl2N4O2 — CID 10210932

About 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone

2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 10210932) has the molecular formula C34H38Cl2N4O2 and a molecular weight of 605.61 g/mol. Its IUPAC name is 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone
• PubChem CID: 10210932
• Molecular Formula: C34H38Cl2N4O2
• Molecular Weight: 605.61 g/mol
• Exact Mass: 604.24
• IUPAC Name: 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone
• SMILES: Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CN4CC3CC4Cc3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
• InChI: InChI=1S/C34H38Cl2N4O2/c1-22-12-23(2)14-26(13-22)34(42)38-10-11-40(32(21-38)25-8-9-29(35)30(36)17-25)33(41)18-37-31-20-39-19-27(31)16-28(39)15-24-6-4-3-5-7-24/h3-9,12-14,17,27-28,31-32,37H,10-11,15-16,18-21H2,1-2H3/t27?,28?,31?,32-/m0/s1
• InChIKey: XWWVVNDRNFYCQD-MVSXIEAISA-N
• XLogP: 5.54
• TPSA: 55.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone (CID 10210932) is 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone is Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CN4CC3CC4Cc3ccccc3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1.

What is the InChIKey of 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?

The InChIKey is XWWVVNDRNFYCQD-MVSXIEAISA-N. The full InChI is InChI=1S/C34H38Cl2N4O2/c1-22-12-23(2)14-26(13-22)34(42)38-10-11-40(32(21-38)25-8-9-29(35)30(36)17-25)33(41)18-37-31-20-39-19-27(31)16-28(39)15-24-6-4-3-5-7-24/h3-9,12-14,17,27-28,31-32,37H,10-11,15-16,18-21H2,1-2H3/t27?,28?,31?,32-/m0/s1.

What are the key properties of 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone?

2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 605.61 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-benzyl-1-azabicyclo[2.2.1]heptan-3-yl)amino]-1-[(2R)-2-(3,4-dichlorophenyl)-4-(3,5-dimethylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 10210932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).