tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate

C28H30N4O4 — CID 144744308

IUPACtert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate
SMILESCc1noc(C)c1-c1cc(CC(=O)Cc2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H30N4O4/c1-16-24(17(2)36-31-16)19-12-20(13-22(33)15-21-8-6-7-11-29-21)25-23(14-19)32(26(30-25)18-9-10-18)27(34)35-28(3,4)5/h6-8,11-12,14,18H,9-10,13,15H2,1-5H3
InChIKeyIRCWHHDJANGCLZ-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.72
Rot. Bonds6

About tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate (PubChem CID 144744308) has the molecular formula C28H30N4O4 and a molecular weight of 486.57 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate
PubChem CID144744308
Molecular FormulaC28H30N4O4
Molecular Weight486.57 g/mol
Exact Mass486.23
IUPAC Nametert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate
SMILESCc1noc(C)c1-c1cc(CC(=O)Cc2ccccn2)c2nc(C3CC3)n(C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C28H30N4O4/c1-16-24(17(2)36-31-16)19-12-20(13-22(33)15-21-8-6-7-11-29-21)25-23(14-19)32(26(30-25)18-9-10-18)27(34)35-28(3,4)5/h6-8,11-12,14,18H,9-10,13,15H2,1-5H3
InChIKeyIRCWHHDJANGCLZ-UHFFFAOYSA-N
XLogP5.72
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-ethylidene-1-hydroxy-1-pyridin-3-ylpenta-3,4-dienyl)benzimidazole-1-carboxylate
CID 123608727
tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[methoxy(methyl)carbamoyl]benzimidazole-1-carboxylate;tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(pyridazine-3-carbonyl)benzimidazole-1-carboxylate;oxolane;pyridazine
CID 159936260
[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-hydroxyethenyl)benzimidazol-4-yl]-(6-methylpyridazin-3-yl)methanone
CID 144744347
3-[2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylbenzimidazol-4-yl]pentan-3-ol;ethane
CID 144744271
tert-butyl 4-(2-pyridin-2-ylacetyl)piperidine-1-carboxylate
CID 46941819
tert-butyl 4-[[(2-pyridin-2-ylacetyl)amino]methyl]piperidine-1-carboxylate
CID 139805130
6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(pyridin-2-ylmethyl)benzimidazol-4-amine
CID 177247507
tert-butyl (2S)-2-(2-pyridin-2-ylacetyl)pyrrolidine-1-carboxylate
CID 93481126
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
CID 126689175
tert-butyl N-[1-benzyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-ethoxybenzimidazol-4-yl]carbamate
CID 121384123
tert-butyl 3-tert-butylsulfinylimino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxoindole-1-carboxylate
CID 154504774
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate (CID 144744308) is tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate is Cc1noc(C)c1-c1cc(CC(=O)Cc2ccccn2)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-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate?
The InChIKey is IRCWHHDJANGCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4/c1-16-24(17(2)36-31-16)19-12-20(13-22(33)15-21-8-6-7-11-29-21)25-23(14-19)32(26(30-25)18-9-10-18)27(34)35-28(3,4)5/h6-8,11-12,14,18H,9-10,13,15H2,1-5H3.
What are the key properties of tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate?
tert-butyl 2-cyclopropyl-6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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-(2-oxo-3-pyridin-2-ylpropyl)benzimidazole-1-carboxylate is sourced from PubChem (CID 144744308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).