propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate

C37H42BrClN6O3 — CID 142002968

About propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate

propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate (PubChem CID 142002968) has the molecular formula C37H42BrClN6O3 and a molecular weight of 734.14 g/mol. Its IUPAC name is propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate
• PubChem CID: 142002968
• Molecular Formula: C37H42BrClN6O3
• Molecular Weight: 734.14 g/mol
• Exact Mass: 732.22
• IUPAC Name: propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)C2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)C)cn1
• InChI: InChI=1S/C37H42BrClN6O3/c1-25(2)48-37(47)45-17-16-43(35-32-13-12-31(39)19-28(32)10-11-29-18-30(38)20-40-34(29)35)23-33(45)36(46)44(22-27-8-5-4-6-9-27)15-7-14-42-21-26(3)41-24-42/h4-6,8-9,12-13,18-21,24-25,33,35H,7,10-11,14-17,22-23H2,1-3H3/t33?,35-/m1/s1
• InChIKey: NMJBDAHXGKUNAI-PWXSHKNQSA-N
• XLogP: 6.84
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.14
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate (CID 142002968) is propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate is Cc1cn(CCCN(Cc2ccccc2)C(=O)C2CN([C@@H]3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)OC(C)C)cn1.

What is the InChIKey of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate?

The InChIKey is NMJBDAHXGKUNAI-PWXSHKNQSA-N. The full InChI is InChI=1S/C37H42BrClN6O3/c1-25(2)48-37(47)45-17-16-43(35-32-13-12-31(39)19-28(32)10-11-29-18-30(38)20-40-34(29)35)23-33(45)36(46)44(22-27-8-5-4-6-9-27)15-7-14-42-21-26(3)41-24-42/h4-6,8-9,12-13,18-21,24-25,33,35H,7,10-11,14-17,22-23H2,1-3H3/t33?,35-/m1/s1.

What are the key properties of propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate?

propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate has a molecular weight of 734.14 g/mol, XLogP of 6.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-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]piperazine-1-carboxylate is sourced from PubChem (CID 142002968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).