(2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide

C33H36BrClN6O — CID 59884886

About (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide

(2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide (PubChem CID 59884886) has the molecular formula C33H36BrClN6O and a molecular weight of 648.05 g/mol. Its IUPAC name is (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
• PubChem CID: 59884886
• Molecular Formula: C33H36BrClN6O
• Molecular Weight: 648.05 g/mol
• Exact Mass: 646.18
• IUPAC Name: (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2)cn1
• InChI: InChI=1S/C33H36BrClN6O/c1-23-19-39(22-38-23)13-5-14-41(20-24-6-3-2-4-7-24)33(42)30-21-40(15-12-36-30)32-29-11-10-28(35)17-25(29)8-9-26-16-27(34)18-37-31(26)32/h2-4,6-7,10-11,16-19,22,30,32,36H,5,8-9,12-15,20-21H2,1H3/t30-,32-/m1/s1
• InChIKey: VTSZZVVCOSVYGX-XLJNKUFUSA-N
• XLogP: 5.58
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.05
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide (CID 59884886) is (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide.

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

The canonical SMILES for (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2)cn1.

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

The InChIKey is VTSZZVVCOSVYGX-XLJNKUFUSA-N. The full InChI is InChI=1S/C33H36BrClN6O/c1-23-19-39(22-38-23)13-5-14-41(20-24-6-3-2-4-7-24)33(42)30-21-40(15-12-36-30)32-29-11-10-28(35)17-25(29)8-9-26-16-27(34)18-37-31(26)32/h2-4,6-7,10-11,16-19,22,30,32,36H,5,8-9,12-15,20-21H2,1H3/t30-,32-/m1/s1.

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

(2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide has a molecular weight of 648.05 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-benzyl-4-[(2R)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-N-[3-(4-methylimidazol-1-yl)propyl]piperazine-2-carboxamide is sourced from PubChem (CID 59884886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).