tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol

C57H54N10O8 — CID 157386514

About tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol (PubChem CID 157386514) has the molecular formula C57H54N10O8 and a molecular weight of 1007.12 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol.

Molecular Properties

• Compound Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol
• PubChem CID: 157386514
• Molecular Formula: C57H54N10O8
• Molecular Weight: 1007.12 g/mol
• Exact Mass: 1006.41
• IUPAC Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol
• SMILES: Cc1noc(C)c1-c1cc(C(O)(c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c2nc(C3CC3)[nH]c2c1.Cc1noc(C)c1-c1cc(C(O)(c2cccnc2)c2cccnc2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C31H31N5O4.C26H23N5O4/c1-18-26(19(2)40-35-18)21-14-24(31(38,22-8-6-12-32-16-22)23-9-7-13-33-17-23)27-25(15-21)36(28(34-27)20-10-11-20)29(37)39-30(3,4)5;1-15-23(16(2)35-29-15)18-11-21(24-22(12-18)27-25(28-24)17-7-8-17)26(32,19-5-3-9-30(33)13-19)20-6-4-10-31(34)14-20/h6-9,12-17,20,38H,10-11H2,1-5H3;3-6,9-14,17,32H,7-8H2,1-2H3,(H,27,28)
• InChIKey: BLMPBSQQFLDWOY-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 244.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.12
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol?

The IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol (CID 157386514) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol.

What is the SMILES notation for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol?

The canonical SMILES for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol is Cc1noc(C)c1-c1cc(C(O)(c2ccc[n+]([O-])c2)c2ccc[n+]([O-])c2)c2nc(C3CC3)[nH]c2c1.Cc1noc(C)c1-c1cc(C(O)(c2cccnc2)c2cccnc2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.

What is the InChIKey of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol?

The InChIKey is BLMPBSQQFLDWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4.C26H23N5O4/c1-18-26(19(2)40-35-18)21-14-24(31(38,22-8-6-12-32-16-22)23-9-7-13-33-17-23)27-25(15-21)36(28(34-27)20-10-11-20)29(37)39-30(3,4)5;1-15-23(16(2)35-29-15)18-11-21(24-22(12-18)27-25(28-24)17-7-8-17)26(32,19-5-3-9-30(33)13-19)20-6-4-10-31(34)14-20/h6-9,12-17,20,38H,10-11H2,1-5H3;3-6,9-14,17,32H,7-8H2,1-2H3,(H,27,28).

What are the key properties of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol?

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol has a molecular weight of 1007.12 g/mol, XLogP of 9.31, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(dipyridin-3-yl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(1-oxidopyridin-1-ium-3-yl)methanol is sourced from PubChem (CID 157386514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).