cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate

C40H47BrN6O3 — CID 59884649

About cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate (PubChem CID 59884649) has the molecular formula C40H47BrN6O3 and a molecular weight of 739.76 g/mol. Its IUPAC name is cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 59884649
• Molecular Formula: C40H47BrN6O3
• Molecular Weight: 739.76 g/mol
• Exact Mass: 738.29
• IUPAC Name: cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@@H]3c4ccccc4CCc4cc(Br)cnc43)CCN2C(=O)OC2CCCCC2)cn1
• InChI: InChI=1S/C40H47BrN6O3/c1-29-25-44(28-43-29)19-10-20-46(26-30-11-4-2-5-12-30)39(48)36-27-45(21-22-47(36)40(49)50-34-14-6-3-7-15-34)38-35-16-9-8-13-31(35)17-18-32-23-33(41)24-42-37(32)38/h2,4-5,8-9,11-13,16,23-25,28,34,36,38H,3,6-7,10,14-15,17-22,26-27H2,1H3/t36-,38-/m1/s1
• InChIKey: IYSYBASNGITPEZ-XXKIVBBDSA-N
• XLogP: 7.11
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.76
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate?

The IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate (CID 59884649) is cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate?

The canonical SMILES for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@@H]3c4ccccc4CCc4cc(Br)cnc43)CCN2C(=O)OC2CCCCC2)cn1.

What is the InChIKey of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate?

The InChIKey is IYSYBASNGITPEZ-XXKIVBBDSA-N. The full InChI is InChI=1S/C40H47BrN6O3/c1-29-25-44(28-43-29)19-10-20-46(26-30-11-4-2-5-12-30)39(48)36-27-45(21-22-47(36)40(49)50-34-14-6-3-7-15-34)38-35-16-9-8-13-31(35)17-18-32-23-33(41)24-42-37(32)38/h2,4-5,8-9,11-13,16,23-25,28,34,36,38H,3,6-7,10,14-15,17-22,26-27H2,1H3/t36-,38-/m1/s1.

What are the key properties of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate?

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate has a molecular weight of 739.76 g/mol, XLogP of 7.11, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2R)-6-bromo-4-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59884649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).