methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate

C21H21N3O4 — CID 86792152

IUPACmethyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)c1cc(C)nc2onc(C)c12)C1CCC1
InChIInChI=1S/C21H21N3O4/c1-12-11-16(18-13(2)23-28-19(18)22-12)20(25)24(14-7-6-8-14)17-10-5-4-9-15(17)21(26)27-3/h4-5,9-11,14H,6-8H2,1-3H3
InChIKeyGJEMETDGTDACOD-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.83
Rot. Bonds4

About methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate

methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate (PubChem CID 86792152) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate
PubChem CID86792152
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Namemethyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate
SMILESCOC(=O)c1ccccc1N(C(=O)c1cc(C)nc2onc(C)c12)C1CCC1
InChIInChI=1S/C21H21N3O4/c1-12-11-16(18-13(2)23-28-19(18)22-12)20(25)24(14-7-6-8-14)17-10-5-4-9-15(17)21(26)27-3/h4-5,9-11,14H,6-8H2,1-3H3
InChIKeyGJEMETDGTDACOD-UHFFFAOYSA-N
XLogP3.83
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate with MolForge

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Related Compounds

N-cyclopropyl-N-(2-hydroxyethyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 43577115
N-cyclopropyl-3,6-dimethyl-N-(pyridin-4-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86928987
methyl 2-[(2-benzyl-1,3-thiazole-4-carbonyl)-cyclobutylamino]benzoate
CID 86792151
3,6-dimethyl-N-[(1R,2R)-2-phenylcyclobutyl]-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 97218365
N-(3,4-dihydro-2H-chromen-4-yl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 18142811
N-cyclopentyl-N-ethyl-3-methyl-6-phenyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 134061039
3,6-dimethyl-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 171672352
2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-methylamino]propanoic acid
CID 62627993
N-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 86955067
N-(2,6-difluorophenyl)-3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 52902662
2-[(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-ethylamino]acetic acid
CID 61022500
3,6-dimethyl-N-propyl-N-pyrrolidin-3-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 119531516

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate?
The IUPAC name of methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate (CID 86792152) is methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate.
What is the SMILES notation for methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate?
The canonical SMILES for methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate is COC(=O)c1ccccc1N(C(=O)c1cc(C)nc2onc(C)c12)C1CCC1.
What is the InChIKey of methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate?
The InChIKey is GJEMETDGTDACOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-12-11-16(18-13(2)23-28-19(18)22-12)20(25)24(14-7-6-8-14)17-10-5-4-9-15(17)21(26)27-3/h4-5,9-11,14H,6-8H2,1-3H3.
What are the key properties of methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate?
methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclobutyl-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 86792152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).