(2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide

C35H39BrClN7O2 — CID 59884606

About (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide

(2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide (PubChem CID 59884606) has the molecular formula C35H39BrClN7O2 and a molecular weight of 705.10 g/mol. Its IUPAC name is (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide
• PubChem CID: 59884606
• Molecular Formula: C35H39BrClN7O2
• Molecular Weight: 705.10 g/mol
• Exact Mass: 703.20
• IUPAC Name: (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide
• SMILES: CN(C)C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccccc1
• InChI: InChI=1S/C35H39BrClN7O2/c1-40(2)35(46)44-18-17-42(33-30-12-11-29(37)20-26(30)9-10-27-19-28(36)21-39-32(27)33)23-31(44)34(45)43(22-25-7-4-3-5-8-25)15-6-14-41-16-13-38-24-41/h3-5,7-8,11-13,16,19-21,24,31,33H,6,9-10,14-15,17-18,22-23H2,1-2H3/t31-,33-/m1/s1
• InChIKey: BTMUHDYPGVSTQE-ZQWAWDFXSA-N
• XLogP: 5.67
• TPSA: 77.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.10
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide?

The IUPAC name of (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide (CID 59884606) is (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide.

What is the SMILES notation for (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide?

The canonical SMILES for (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide is CN(C)C(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccccc1.

What is the InChIKey of (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide?

The InChIKey is BTMUHDYPGVSTQE-ZQWAWDFXSA-N. The full InChI is InChI=1S/C35H39BrClN7O2/c1-40(2)35(46)44-18-17-42(33-30-12-11-29(37)20-26(30)9-10-27-19-28(36)21-39-32(27)33)23-31(44)34(45)43(22-25-7-4-3-5-8-25)15-6-14-41-16-13-38-24-41/h3-5,7-8,11-13,16,19-21,24,31,33H,6,9-10,14-15,17-18,22-23H2,1-2H3/t31-,33-/m1/s1.

What are the key properties of (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide?

(2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide has a molecular weight of 705.10 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-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]-2-N-(3-imidazol-1-ylpropyl)-1-N,1-N-dimethylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 59884606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).