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

C62H66N10O6 — CID 157175811

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

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane (PubChem CID 157175811) has the molecular formula C62H66N10O6 and a molecular weight of 1047.27 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane.

Molecular Properties

• Compound Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane
• PubChem CID: 157175811
• Molecular Formula: C62H66N10O6
• Molecular Weight: 1047.27 g/mol
• Exact Mass: 1046.52
• IUPAC Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane
• SMILES: C.Cc1cnccc1C(O)(c1ccncc1C)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1cnccc1C(O)(c1ccncc1C)c1cc(-c2c(C)noc2C)cc2c1nc(C1CC1)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H35N5O4.C28H27N5O2.CH4/c1-18-16-34-12-10-24(18)33(40,25-11-13-35-17-19(25)2)26-14-23(28-20(3)37-42-21(28)4)15-27-29(26)36-30(22-8-9-22)38(27)31(39)41-32(5,6)7;1-15-13-29-9-7-21(15)28(34,22-8-10-30-14-16(22)2)23-11-20(25-17(3)33-35-18(25)4)12-24-26(23)32-27(31-24)19-5-6-19;/h10-17,22,40H,8-9H2,1-7H3;7-14,19,34H,5-6H2,1-4H3,(H,31,32);1H4
• InChIKey: ANZIJKAKUIDRHX-UHFFFAOYSA-N
• XLogP: 12.70
• TPSA: 216.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.27
LogP ≤ 5	12.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane (CID 157175811) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane.

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

The canonical SMILES for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane is C.Cc1cnccc1C(O)(c1ccncc1C)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12.Cc1cnccc1C(O)(c1ccncc1C)c1cc(-c2c(C)noc2C)cc2c1nc(C1CC1)n2C(=O)OC(C)(C)C.

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

The InChIKey is ANZIJKAKUIDRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O4.C28H27N5O2.CH4/c1-18-16-34-12-10-24(18)33(40,25-11-13-35-17-19(25)2)26-14-23(28-20(3)37-42-21(28)4)15-27-29(26)36-30(22-8-9-22)38(27)31(39)41-32(5,6)7;1-15-13-29-9-7-21(15)28(34,22-8-10-30-14-16(22)2)23-11-20(25-17(3)33-35-18(25)4)12-24-26(23)32-27(31-24)19-5-6-19;/h10-17,22,40H,8-9H2,1-7H3;7-14,19,34H,5-6H2,1-4H3,(H,31,32);1H4.

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

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane has a molecular weight of 1047.27 g/mol, XLogP of 12.70, 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-bis(3-methyl-4-pyridinyl)methyl]benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-bis(3-methyl-4-pyridinyl)methanol;methane is sourced from PubChem (CID 157175811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).