tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate

C31H38BrClN6O3 — CID 71176351

About tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate

tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate (PubChem CID 71176351) has the molecular formula C31H38BrClN6O3 and a molecular weight of 658.04 g/mol. Its IUPAC name is tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate
• PubChem CID: 71176351
• Molecular Formula: C31H38BrClN6O3
• Molecular Weight: 658.04 g/mol
• Exact Mass: 656.19
• IUPAC Name: tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate
• SMILES: Cc1nccn1CCCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1c2ccc(Cl)cc2CCc2cc(Br)cnc21
• InChI: InChI=1S/C31H38BrClN6O3/c1-20-34-11-13-37(20)12-5-10-35-29(40)26-19-38(30(41)42-31(2,3)4)14-15-39(26)28-25-9-8-24(33)17-21(25)6-7-22-16-23(32)18-36-27(22)28/h8-9,11,13,16-18,26,28H,5-7,10,12,14-15,19H2,1-4H3,(H,35,40)/t26-,28?/m1/s1
• InChIKey: AIDMMWQFWNFGKQ-HSLSYKTRSA-N
• XLogP: 5.32
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.04
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate (CID 71176351) is tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate is Cc1nccn1CCCNC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C1c2ccc(Cl)cc2CCc2cc(Br)cnc21.

What is the InChIKey of tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate?

The InChIKey is AIDMMWQFWNFGKQ-HSLSYKTRSA-N. The full InChI is InChI=1S/C31H38BrClN6O3/c1-20-34-11-13-37(20)12-5-10-35-29(40)26-19-38(30(41)42-31(2,3)4)14-15-39(26)28-25-9-8-24(33)17-21(25)6-7-22-16-23(32)18-36-27(22)28/h8-9,11,13,16-18,26,28H,5-7,10,12,14-15,19H2,1-4H3,(H,35,40)/t26-,28?/m1/s1.

What are the key properties of tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate?

tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 658.04 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-3-[3-(2-methylimidazol-1-yl)propylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71176351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).