4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one

C40H51Cl2N7O3 — CID 143787334

About 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one

4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one (PubChem CID 143787334) has the molecular formula C40H51Cl2N7O3 and a molecular weight of 748.80 g/mol. Its IUPAC name is 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one.

Molecular Properties

• Compound Name: 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one
• PubChem CID: 143787334
• Molecular Formula: C40H51Cl2N7O3
• Molecular Weight: 748.80 g/mol
• Exact Mass: 747.34
• IUPAC Name: 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCCN(CCN2CCNC(=O)C2)CC1
• InChI: InChI=1S/C40H51Cl2N7O3/c1-7-52-33-25-34(38(2,3)4)44-26-32(33)36-45-39(5,28-9-13-30(41)14-10-28)40(6,29-11-15-31(42)16-12-29)49(36)37(51)48-19-8-18-46(23-24-48)21-22-47-20-17-43-35(50)27-47/h9-16,25-26H,7-8,17-24,27H2,1-6H3,(H,43,50)/t39-,40+/m0/s1
• InChIKey: WBENNCKCJMHZRS-IOLBBIBUSA-N
• XLogP: 6.54
• TPSA: 93.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.80
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one?

The IUPAC name of 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one (CID 143787334) is 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one.

What is the SMILES notation for 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one?

The canonical SMILES for 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCCN(CCN2CCNC(=O)C2)CC1.

What is the InChIKey of 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one?

The InChIKey is WBENNCKCJMHZRS-IOLBBIBUSA-N. The full InChI is InChI=1S/C40H51Cl2N7O3/c1-7-52-33-25-34(38(2,3)4)44-26-32(33)36-45-39(5,28-9-13-30(41)14-10-28)40(6,29-11-15-31(42)16-12-29)49(36)37(51)48-19-8-18-46(23-24-48)21-22-47-20-17-43-35(50)27-47/h9-16,25-26H,7-8,17-24,27H2,1-6H3,(H,43,50)/t39-,40+/m0/s1.

What are the key properties of 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one?

4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one has a molecular weight of 748.80 g/mol, XLogP of 6.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-1,4-diazepan-1-yl]ethyl]piperazin-2-one is sourced from PubChem (CID 143787334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).