tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

C39H46BrClN6O3 — CID 59884657

About tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate

tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (PubChem CID 59884657) has the molecular formula C39H46BrClN6O3 and a molecular weight of 762.19 g/mol. Its IUPAC name is tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• PubChem CID: 59884657
• Molecular Formula: C39H46BrClN6O3
• Molecular Weight: 762.19 g/mol
• Exact Mass: 760.25
• IUPAC Name: tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
• SMILES: Cc1ncn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C39H46BrClN6O3/c1-26-27(2)46(25-43-26)17-9-16-45(23-28-10-7-6-8-11-28)37(48)34-24-44(18-19-47(34)38(49)50-39(3,4)5)36-33-15-14-32(41)21-29(33)12-13-30-20-31(40)22-42-35(30)36/h6-8,10-11,14-15,20-22,25,34,36H,9,12-13,16-19,23-24H2,1-5H3/t34-,36?/m1/s1
• InChIKey: WGAHNKJVBOOORX-HTDABEBESA-N
• XLogP: 7.54
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.19
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate (CID 59884657) is tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is Cc1ncn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)(C)C)c1C.

What is the InChIKey of tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

The InChIKey is WGAHNKJVBOOORX-HTDABEBESA-N. The full InChI is InChI=1S/C39H46BrClN6O3/c1-26-27(2)46(25-43-26)17-9-16-45(23-28-10-7-6-8-11-28)37(48)34-24-44(18-19-47(34)38(49)50-39(3,4)5)36-33-15-14-32(41)21-29(33)12-13-30-20-31(40)22-42-35(30)36/h6-8,10-11,14-15,20-22,25,34,36H,9,12-13,16-19,23-24H2,1-5H3/t34-,36?/m1/s1.

What are the key properties of tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate?

tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate has a molecular weight of 762.19 g/mol, XLogP of 7.54, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[benzyl-[3-(4,5-dimethylimidazol-1-yl)propyl]carbamoyl]-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate is sourced from PubChem (CID 59884657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).