(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-propan-2-ylpiperazine-1,2-dicarboxamide

C36H41BrClN7O2 — CID 59884934

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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1,2-dicarboxamide (PubChem CID 59884934) has the molecular formula C36H41BrClN7O2 and a molecular weight of 719.13 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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1,2-dicarboxamide
• PubChem CID: 59884934
• Molecular Formula: C36H41BrClN7O2
• Molecular Weight: 719.13 g/mol
• Exact Mass: 717.22
• 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-propan-2-ylpiperazine-1,2-dicarboxamide
• SMILES: CC(C)NC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccccc1
• InChI: InChI=1S/C36H41BrClN7O2/c1-25(2)41-36(47)45-18-17-43(34-31-12-11-30(38)20-27(31)9-10-28-19-29(37)21-40-33(28)34)23-32(45)35(46)44(22-26-7-4-3-5-8-26)15-6-14-42-16-13-39-24-42/h3-5,7-8,11-13,16,19-21,24-25,32,34H,6,9-10,14-15,17-18,22-23H2,1-2H3,(H,41,47)/t32-,34-/m1/s1
• InChIKey: XLRLNZJUJFWZLB-ZFEZZJPFSA-N
• XLogP: 6.11
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.13
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1,2-dicarboxamide (CID 59884934) 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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1,2-dicarboxamide is CC(C)NC(=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-propan-2-ylpiperazine-1,2-dicarboxamide?

The InChIKey is XLRLNZJUJFWZLB-ZFEZZJPFSA-N. The full InChI is InChI=1S/C36H41BrClN7O2/c1-25(2)41-36(47)45-18-17-43(34-31-12-11-30(38)20-27(31)9-10-28-19-29(37)21-40-33(28)34)23-32(45)35(46)44(22-26-7-4-3-5-8-26)15-6-14-42-16-13-39-24-42/h3-5,7-8,11-13,16,19-21,24-25,32,34H,6,9-10,14-15,17-18,22-23H2,1-2H3,(H,41,47)/t32-,34-/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-propan-2-ylpiperazine-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-propan-2-ylpiperazine-1,2-dicarboxamide has a molecular weight of 719.13 g/mol, XLogP of 6.11, 9 rotatable bonds, 1 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-propan-2-ylpiperazine-1,2-dicarboxamide is sourced from PubChem (CID 59884934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).