3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid

C20H19N3O6 — CID 119214141

IUPAC3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c1OC
InChIInChI=1S/C20H19N3O6/c1-9-16-12(8-13(10-4-5-10)22-19(16)29-23-9)18(24)21-14-6-11(20(25)26)7-15(27-2)17(14)28-3/h6-8,10H,4-5H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyNAVTXQZHURPBMJ-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.38
Rot. Bonds6

About 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid

3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid (PubChem CID 119214141) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid
PubChem CID119214141
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c1OC
InChIInChI=1S/C20H19N3O6/c1-9-16-12(8-13(10-4-5-10)22-19(16)29-23-9)18(24)21-14-6-11(20(25)26)7-15(27-2)17(14)28-3/h6-8,10H,4-5H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyNAVTXQZHURPBMJ-UHFFFAOYSA-N
XLogP3.38
TPSA123.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid (CID 119214141) is 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)c2cc(C3CC3)nc3onc(C)c23)c1OC.
What is the InChIKey of 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid?
The InChIKey is NAVTXQZHURPBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-9-16-12(8-13(10-4-5-10)22-19(16)29-23-9)18(24)21-14-6-11(20(25)26)7-15(27-2)17(14)28-3/h6-8,10H,4-5H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid?
3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid has a molecular weight of 397.39 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).