tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol

C54H53N9O6 — CID 158163061

About tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol (PubChem CID 158163061) has the molecular formula C54H53N9O6 and a molecular weight of 924.07 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol.

Molecular Properties

• Compound Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol
• PubChem CID: 158163061
• Molecular Formula: C54H53N9O6
• Molecular Weight: 924.07 g/mol
• Exact Mass: 923.41
• IUPAC Name: tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol
• SMILES: Cc1ccc(C(O)(c2ccccn2)c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)c(C)n1.Cc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
• InChI: InChI=1S/C28H27N5O2.C26H26N4O4/c1-15-8-11-21(16(2)30-15)28(34,24-7-5-6-12-29-24)22-13-20(25-17(3)33-35-18(25)4)14-23-26(22)32-27(31-23)19-9-10-19;1-14-21(15(2)34-29-14)17-12-18(23(31)19-8-6-7-11-27-19)22-20(13-17)30(24(28-22)16-9-10-16)25(32)33-26(3,4)5/h5-8,11-14,19,34H,9-10H2,1-4H3,(H,31,32);6-8,11-13,16H,9-10H2,1-5H3
• InChIKey: FWNAENLFWDIPED-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 200.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.07
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol?

The IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol (CID 158163061) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol.

What is the SMILES notation for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol?

The canonical SMILES for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol is Cc1ccc(C(O)(c2ccccn2)c2cc(-c3c(C)noc3C)cc3[nH]c(C4CC4)nc23)c(C)n1.Cc1noc(C)c1-c1cc(C(=O)c2ccccn2)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-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol?

The InChIKey is FWNAENLFWDIPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2.C26H26N4O4/c1-15-8-11-21(16(2)30-15)28(34,24-7-5-6-12-29-24)22-13-20(25-17(3)33-35-18(25)4)14-23-26(22)32-27(31-23)19-9-10-19;1-14-21(15(2)34-29-14)17-12-18(23(31)19-8-6-7-11-27-19)22-20(13-17)30(24(28-22)16-9-10-16)25(32)33-26(3,4)5/h5-8,11-14,19,34H,9-10H2,1-4H3,(H,31,32);6-8,11-13,16H,9-10H2,1-5H3.

What are the key properties of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol?

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol has a molecular weight of 924.07 g/mol, XLogP of 11.00, 9 rotatable bonds, 2 hydrogen bond donors, and 14 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-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-(2,6-dimethyl-3-pyridinyl)-pyridin-2-ylmethanol is sourced from PubChem (CID 158163061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).