ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

C37H42Cl2N4O4 — CID 67207495

About ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (PubChem CID 67207495) has the molecular formula C37H42Cl2N4O4 and a molecular weight of 677.67 g/mol. Its IUPAC name is ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• PubChem CID: 67207495
• Molecular Formula: C37H42Cl2N4O4
• Molecular Weight: 677.67 g/mol
• Exact Mass: 676.26
• IUPAC Name: ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• SMILES: CCOC(=O)C1[C@@H]2CN(C(=O)N3C(c4cnc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)C[C@@H]12
• InChI: InChI=1S/C37H42Cl2N4O4/c1-8-46-29-18-30(35(3,4)5)40-19-26(29)32-41-36(6,22-10-14-24(38)15-11-22)37(7,23-12-16-25(39)17-13-23)43(32)34(45)42-20-27-28(21-42)31(27)33(44)47-9-2/h10-19,27-28,31H,8-9,20-21H2,1-7H3/t27-,28-,36+,37-/m1/s1
• InChIKey: WAELJIMZRFHYQV-GTWUKNSHSA-N
• XLogP: 7.84
• TPSA: 84.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.67
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The IUPAC name of ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate (CID 67207495) is ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate.

What is the SMILES notation for ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The canonical SMILES for ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is CCOC(=O)C1[C@@H]2CN(C(=O)N3C(c4cnc(C(C)(C)C)cc4OCC)=N[C@@](C)(c4ccc(Cl)cc4)[C@@]3(C)c3ccc(Cl)cc3)C[C@@H]12.

What is the InChIKey of ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

The InChIKey is WAELJIMZRFHYQV-GTWUKNSHSA-N. The full InChI is InChI=1S/C37H42Cl2N4O4/c1-8-46-29-18-30(35(3,4)5)40-19-26(29)32-41-36(6,22-10-14-24(38)15-11-22)37(7,23-12-16-25(39)17-13-23)43(32)34(45)42-20-27-28(21-42)31(27)33(44)47-9-2/h10-19,27-28,31H,8-9,20-21H2,1-7H3/t27-,28-,36+,37-/m1/s1.

What are the key properties of ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate?

ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate has a molecular weight of 677.67 g/mol, XLogP of 7.84, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate is sourced from PubChem (CID 67207495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).