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

C56H62N10O6Si — CID 157373258

IUPACtert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
SMILESCc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2nccn2[Si](C)(C)C(C)(C)C)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C30H36N6O2Si.C26H26N4O4/c1-18-25(19(2)38-35-18)21-16-22(26-23(17-21)33-27(34-26)20-11-12-20)30(37,24-10-8-9-13-31-24)28-32-14-15-36(28)39(6,7)29(3,4)5;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/h8-10,13-17,20,37H,11-12H2,1-7H3,(H,33,34);6-8,11-13,16H,9-10H2,1-5H3
InChIKeyBJZZQXHLZYFEEA-UHFFFAOYSA-N
MW999.26 g/mol
LogP12.04
Rot. Bonds10

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

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol (PubChem CID 157373258) has the molecular formula C56H62N10O6Si and a molecular weight of 999.26 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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
PubChem CID157373258
Molecular FormulaC56H62N10O6Si
Molecular Weight999.26 g/mol
Exact Mass998.46
IUPAC Nametert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol
SMILESCc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2nccn2[Si](C)(C)C(C)(C)C)c2nc(C3CC3)[nH]c2c1
InChIInChI=1S/C30H36N6O2Si.C26H26N4O4/c1-18-25(19(2)38-35-18)21-16-22(26-23(17-21)33-27(34-26)20-11-12-20)30(37,24-10-8-9-13-31-24)28-32-14-15-36(28)39(6,7)29(3,4)5;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/h8-10,13-17,20,37H,11-12H2,1-7H3,(H,33,34);6-8,11-13,16H,9-10H2,1-5H3
InChIKeyBJZZQXHLZYFEEA-UHFFFAOYSA-N
XLogP12.04
TPSA205.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.26
LogP ≤ 512.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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

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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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol (CID 157373258) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol is Cc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2nccn2[Si](C)(C)C(C)(C)C)c2nc(C3CC3)[nH]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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol?
The InChIKey is BJZZQXHLZYFEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2Si.C26H26N4O4/c1-18-25(19(2)38-35-18)21-16-22(26-23(17-21)33-27(34-26)20-11-12-20)30(37,24-10-8-9-13-31-24)28-32-14-15-36(28)39(6,7)29(3,4)5;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/h8-10,13-17,20,37H,11-12H2,1-7H3,(H,33,34);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;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol?
tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol has a molecular weight of 999.26 g/mol, XLogP of 12.04, 10 rotatable bonds, 2 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-(pyridine-2-carbonyl)benzimidazole-1-carboxylate;[1-[tert-butyl(dimethyl)silyl]imidazol-2-yl]-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-benzimidazol-4-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 157373258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).