[4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

C37H47N7O — CID 70986193

About [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone

[4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 70986193) has the molecular formula C37H47N7O and a molecular weight of 605.83 g/mol. Its IUPAC name is [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 70986193
• Molecular Formula: C37H47N7O
• Molecular Weight: 605.83 g/mol
• Exact Mass: 605.38
• IUPAC Name: [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone
• SMILES: CCN(CC)C1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)cc3)[nH]2)CC1
• InChI: InChI=1S/C37H47N7O/c1-3-43(4-2)30-19-17-29(18-20-30)37(45)44-22-6-8-34(44)36-40-24-33(42-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)32-23-39-35(41-32)31-7-5-21-38-31/h9-16,23-24,29-31,34,38H,3-8,17-22H2,1-2H3,(H,39,41)(H,40,42)/t29?,30?,31-,34-/m0/s1
• InChIKey: JNQCWBPFIDAYEF-ZTPULBCWSA-N
• XLogP: 7.12
• TPSA: 92.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.83
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The IUPAC name of [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone (CID 70986193) is [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is CCN(CC)C1CCC(C(=O)N2CCC[C@H]2c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6)[nH]5)cc4)cc3)[nH]2)CC1.

What is the InChIKey of [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

The InChIKey is JNQCWBPFIDAYEF-ZTPULBCWSA-N. The full InChI is InChI=1S/C37H47N7O/c1-3-43(4-2)30-19-17-29(18-20-30)37(45)44-22-6-8-34(44)36-40-24-33(42-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)32-23-39-35(41-32)31-7-5-21-38-31/h9-16,23-24,29-31,34,38H,3-8,17-22H2,1-2H3,(H,39,41)(H,40,42)/t29?,30?,31-,34-/m0/s1.

What are the key properties of [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone?

[4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 605.83 g/mol, XLogP of 7.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(diethylamino)cyclohexyl]-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70986193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).