(2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide

C26H31BrClN7O — CID 59906599

About (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide

(2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide (PubChem CID 59906599) has the molecular formula C26H31BrClN7O and a molecular weight of 572.94 g/mol. Its IUPAC name is (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide
• PubChem CID: 59906599
• Molecular Formula: C26H31BrClN7O
• Molecular Weight: 572.94 g/mol
• Exact Mass: 571.15
• IUPAC Name: (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide
• SMILES: CNc1nccn1CCCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1
• InChI: InChI=1S/C26H31BrClN7O/c1-29-26-32-9-11-34(26)10-2-7-31-25(36)22-16-35(12-8-30-22)24-21-6-5-20(28)14-17(21)3-4-18-13-19(27)15-33-23(18)24/h5-6,9,11,13-15,22,24,30H,2-4,7-8,10,12,16H2,1H3,(H,29,32)(H,31,36)/t22-,24?/m1/s1
• InChIKey: UBPDHHBMRCBFJJ-LETIRJCYSA-N
• XLogP: 3.40
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.94
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide?

The IUPAC name of (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide (CID 59906599) is (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide.

What is the SMILES notation for (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide?

The canonical SMILES for (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide is CNc1nccn1CCCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1.

What is the InChIKey of (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide?

The InChIKey is UBPDHHBMRCBFJJ-LETIRJCYSA-N. The full InChI is InChI=1S/C26H31BrClN7O/c1-29-26-32-9-11-34(26)10-2-7-31-25(36)22-16-35(12-8-30-22)24-21-6-5-20(28)14-17(21)3-4-18-13-19(27)15-33-23(18)24/h5-6,9,11,13-15,22,24,30H,2-4,7-8,10,12,16H2,1H3,(H,29,32)(H,31,36)/t22-,24?/m1/s1.

What are the key properties of (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide?

(2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide has a molecular weight of 572.94 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(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-[2-(methylamino)imidazol-1-yl]propyl]piperazine-2-carboxamide is sourced from PubChem (CID 59906599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).