2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one

C41H48N6O2 — CID 91243637

About 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one

2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (PubChem CID 91243637) has the molecular formula C41H48N6O2 and a molecular weight of 656.88 g/mol. Its IUPAC name is 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
• PubChem CID: 91243637
• Molecular Formula: C41H48N6O2
• Molecular Weight: 656.88 g/mol
• Exact Mass: 656.38
• IUPAC Name: 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
• SMILES: CC(C)C(=O)N1C(c2ncc(C3CCC(c4ccc(-c5cnc(C6CC7CC7N6C(=O)C(C)c6ccccc6)[nH]5)cc4)CC3)[nH]2)CC2CC21
• InChI: InChI=1S/C41H48N6O2/c1-23(2)40(48)46-34-17-30(34)19-36(46)38-42-21-32(44-38)28-13-9-26(10-14-28)27-11-15-29(16-12-27)33-22-43-39(45-33)37-20-31-18-35(31)47(37)41(49)24(3)25-7-5-4-6-8-25/h4-8,11-12,15-16,21-24,26,28,30-31,34-37H,9-10,13-14,17-20H2,1-3H3,(H,42,44)(H,43,45)
• InChIKey: NJHBKFAXQKVKOL-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.88
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?

The IUPAC name of 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one (CID 91243637) is 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one.

What is the SMILES notation for 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?

The canonical SMILES for 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is CC(C)C(=O)N1C(c2ncc(C3CCC(c4ccc(-c5cnc(C6CC7CC7N6C(=O)C(C)c6ccccc6)[nH]5)cc4)CC3)[nH]2)CC2CC21.

What is the InChIKey of 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?

The InChIKey is NJHBKFAXQKVKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N6O2/c1-23(2)40(48)46-34-17-30(34)19-36(46)38-42-21-32(44-38)28-13-9-26(10-14-28)27-11-15-29(16-12-27)33-22-43-39(45-33)37-20-31-18-35(31)47(37)41(49)24(3)25-7-5-4-6-8-25/h4-8,11-12,15-16,21-24,26,28,30-31,34-37H,9-10,13-14,17-20H2,1-3H3,(H,42,44)(H,43,45).

What are the key properties of 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one?

2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one has a molecular weight of 656.88 g/mol, XLogP of 8.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[5-[4-[4-[2-[2-(2-phenylpropanoyl)-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]phenyl]cyclohexyl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]propan-1-one is sourced from PubChem (CID 91243637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).