dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate

C31H36Cl2N4O3 — CID 89120635

About dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate

dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate (PubChem CID 89120635) has the molecular formula C31H36Cl2N4O3 and a molecular weight of 583.56 g/mol. Its IUPAC name is dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate.

Molecular Properties

• Compound Name: dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate
• PubChem CID: 89120635
• Molecular Formula: C31H36Cl2N4O3
• Molecular Weight: 583.56 g/mol
• Exact Mass: 582.22
• IUPAC Name: dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate
• SMILES: CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)ON(C)C
• InChI: InChI=1S/C31H36Cl2N4O3/c1-9-39-25-18-26(29(2,3)4)34-19-24(25)27-35-30(5,20-10-14-22(32)15-11-20)31(6,21-12-16-23(33)17-13-21)37(27)28(38)40-36(7)8/h10-19H,9H2,1-8H3/t30-,31+/m0/s1
• InChIKey: PWXPUKNIWONAMJ-IOWSJCHKSA-N
• XLogP: 7.59
• TPSA: 67.26 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.56
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate?

The IUPAC name of dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate (CID 89120635) is dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate.

What is the SMILES notation for dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate?

The canonical SMILES for dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)ON(C)C.

What is the InChIKey of dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate?

The InChIKey is PWXPUKNIWONAMJ-IOWSJCHKSA-N. The full InChI is InChI=1S/C31H36Cl2N4O3/c1-9-39-25-18-26(29(2,3)4)34-19-24(25)27-35-30(5,20-10-14-22(32)15-11-20)31(6,21-12-16-23(33)17-13-21)37(27)28(38)40-36(7)8/h10-19H,9H2,1-8H3/t30-,31+/m0/s1.

What are the key properties of dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate?

dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate has a molecular weight of 583.56 g/mol, XLogP of 7.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for dimethylamino (4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carboxylate is sourced from PubChem (CID 89120635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).