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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate

C32H40BrClN6O3 — CID 71176342

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-imidazol-1-yl-3-methylbutyl)carbamoyl]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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 71176342) has the molecular formula C32H40BrClN6O3 and a molecular weight of 672.07 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-imidazol-1-yl-3-methylbutyl)carbamoyl]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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
• PubChem CID: 71176342
• Molecular Formula: C32H40BrClN6O3
• Molecular Weight: 672.07 g/mol
• Exact Mass: 670.20
• 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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)[C@@H](C(=O)NCCC(C)(C)n2ccnc2)C1
• InChI: InChI=1S/C32H40BrClN6O3/c1-31(2,3)43-30(42)38-14-15-40(26(19-38)29(41)36-11-10-32(4,5)39-13-12-35-20-39)28-25-9-8-24(34)17-21(25)6-7-22-16-23(33)18-37-27(22)28/h8-9,12-13,16-18,20,26,28H,6-7,10-11,14-15,19H2,1-5H3,(H,36,41)/t26-,28?/m1/s1
• InChIKey: SSAAGCAELFZLKL-HSLSYKTRSA-N
• XLogP: 5.74
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.07
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-imidazol-1-yl-3-methylbutyl)carbamoyl]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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate (CID 71176342) 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-imidazol-1-yl-3-methylbutyl)carbamoyl]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-imidazol-1-yl-3-methylbutyl)carbamoyl]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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)[C@@H](C(=O)NCCC(C)(C)n2ccnc2)C1.

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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate?

The InChIKey is SSAAGCAELFZLKL-HSLSYKTRSA-N. The full InChI is InChI=1S/C32H40BrClN6O3/c1-31(2,3)43-30(42)38-14-15-40(26(19-38)29(41)36-11-10-32(4,5)39-13-12-35-20-39)28-25-9-8-24(34)17-21(25)6-7-22-16-23(33)18-37-27(22)28/h8-9,12-13,16-18,20,26,28H,6-7,10-11,14-15,19H2,1-5H3,(H,36,41)/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-imidazol-1-yl-3-methylbutyl)carbamoyl]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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 672.07 g/mol, XLogP of 5.74, 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-imidazol-1-yl-3-methylbutyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71176342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).