4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid

C17H22N4O4 — CID 120541557

IUPAC4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C17H22N4O4/c1-10-8-12(13-11(2)20-21(3)14(13)19-10)15(22)18-9-17(16(23)24)4-6-25-7-5-17/h8H,4-7,9H2,1-3H3,(H,18,22)(H,23,24)
InChIKeyGGDWQGXVTPLRNS-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.20
Rot. Bonds4

About 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120541557) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120541557
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c2c(C)nn(C)c2n1
InChIInChI=1S/C17H22N4O4/c1-10-8-12(13-11(2)20-21(3)14(13)19-10)15(22)18-9-17(16(23)24)4-6-25-7-5-17/h8H,4-7,9H2,1-3H3,(H,18,22)(H,23,24)
InChIKeyGGDWQGXVTPLRNS-UHFFFAOYSA-N
XLogP1.20
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[[(6-cyclopropyl-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542948
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 91954067
1,3,6-trimethyl-N-[(1-phenylcyclopropyl)methyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 16622625
N-(2-hydroxyethyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110883675
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 120887382
N-(3-hydroxypropyl)-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 110886199
1,3,6-trimethyl-N-[(2R)-2-phenylpropyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 32753002
N-[3-(diethylcarbamoyl)phenyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 38045945
3,6-dimethyl-N-[[1-(morpholin-4-ylmethyl)cyclopropyl]methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 91957324
4-[[(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542427
1,3,6-trimethyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]pyrazolo[3,4-b]pyridine-4-carboxamide
CID 95314902
2-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245066

Frequently Asked Questions

What is the IUPAC name of 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120541557) is 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c2c(C)nn(C)c2n1.
What is the InChIKey of 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GGDWQGXVTPLRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-10-8-12(13-11(2)20-21(3)14(13)19-10)15(22)18-9-17(16(23)24)4-6-25-7-5-17/h8H,4-7,9H2,1-3H3,(H,18,22)(H,23,24).
What are the key properties of 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 346.39 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120541557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).