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

C52H54N8O8 — CID 157435088

IUPACtert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate
SMILESCc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C26H28N4O4.C26H26N4O4/c2*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/h6-8,11-13,16,23,31H,9-10H2,1-5H3;6-8,11-13,16H,9-10H2,1-5H3
InChIKeyBQZSEWAARNAKNY-UHFFFAOYSA-N
MW919.05 g/mol
LogP11.04
Rot. Bonds8

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

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate (PubChem CID 157435088) has the molecular formula C52H54N8O8 and a molecular weight of 919.05 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate
PubChem CID157435088
Molecular FormulaC52H54N8O8
Molecular Weight919.05 g/mol
Exact Mass918.41
IUPAC Nametert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate
SMILESCc1noc(C)c1-c1cc(C(=O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1.Cc1noc(C)c1-c1cc(C(O)c2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C26H28N4O4.C26H26N4O4/c2*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/h6-8,11-13,16,23,31H,9-10H2,1-5H3;6-8,11-13,16H,9-10H2,1-5H3
InChIKeyBQZSEWAARNAKNY-UHFFFAOYSA-N
XLogP11.04
TPSA203.38 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.05
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate 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-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate (CID 157435088) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate 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)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(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate?
The InChIKey is BQZSEWAARNAKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O4.C26H26N4O4/c2*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/h6-8,11-13,16,23,31H,9-10H2,1-5H3;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-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate?
tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[hydroxy(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate has a molecular weight of 919.05 g/mol, XLogP of 11.04, 8 rotatable bonds, 1 hydrogen bond donors, and 16 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(pyridin-2-yl)methyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridine-2-carbonyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 157435088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).