tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate

C25H25N3O5 — CID 126689175

IUPACtert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cn(C(=O)OC(C)(C)C)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C25H25N3O5/c1-14-21(15(2)33-27-14)18-11-20-22(26-12-18)19(13-28(20)24(30)32-25(3,4)5)16-7-9-17(10-8-16)23(29)31-6/h7-13H,1-6H3
InChIKeyUPFZAENIBFOZJB-UHFFFAOYSA-N
MW447.49 g/mol
LogP5.54
Rot. Bonds3

About tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 126689175) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
PubChem CID126689175
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Nametert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate
SMILESCOC(=O)c1ccc(-c2cn(C(=O)OC(C)(C)C)c3cc(-c4c(C)noc4C)cnc23)cc1
InChIInChI=1S/C25H25N3O5/c1-14-21(15(2)33-27-14)18-11-20-22(26-12-18)19(13-28(20)24(30)32-25(3,4)5)16-7-9-17(10-8-16)23(29)31-6/h7-13H,1-6H3
InChIKeyUPFZAENIBFOZJB-UHFFFAOYSA-N
XLogP5.54
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate with MolForge

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Related Compounds

methyl 4-[1-(cyclopentylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059458
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167441309
4-[1-[dideuterio-(4,4-difluorocyclohexyl)methyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118059485
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(5-fluoro-2-pyridinyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060196
methyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-5H-pyrido[3,2-b]indole-3-carboxylate
CID 122688323
2-[4-[1-(cyclohexylmethyl)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[3,2-b]pyridin-3-yl]phenyl]-2-methylpropanoic acid
CID 118059501
N-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1-fluorocyclohexyl)methyl]pyrrolo[3,2-b]pyridin-3-yl]phenyl]acetamide
CID 118060081
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(4-methyloxan-4-yl)methyl]pyrrolo[3,2-b]pyridin-3-yl]benzamide
CID 135295078
methyl 5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitro-2-pyridinyl]pyridine-2-carboxylate
CID 137353790
methyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-oxo-3H-benzimidazol-1-yl]benzoate
CID 167061903
methyl 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylimidazo[4,5-b]pyridin-1-yl]methyl]benzoate
CID 121418858

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate (CID 126689175) is tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate is COC(=O)c1ccc(-c2cn(C(=O)OC(C)(C)C)c3cc(-c4c(C)noc4C)cnc23)cc1.
What is the InChIKey of tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
The InChIKey is UPFZAENIBFOZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-14-21(15(2)33-27-14)18-11-20-22(26-12-18)19(13-28(20)24(30)32-25(3,4)5)16-7-9-17(10-8-16)23(29)31-6/h7-13H,1-6H3.
What are the key properties of tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate?
tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 447.49 g/mol, XLogP of 5.54, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-methoxycarbonylphenyl)pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 126689175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).