[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C21H28N4O5 — CID 55537135

IUPAC[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cnc3c(cnn3C(C)C)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-5-29-20(27)15-6-8-24(9-7-15)19(26)14(4)30-21(28)17-10-16-12-23-25(13(2)3)18(16)22-11-17/h10-15H,5-9H2,1-4H3
InChIKeyGWCURWYAAUGDDL-UHFFFAOYSA-N
MW416.48 g/mol
LogP2.36
Rot. Bonds6

About [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 55537135) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID55537135
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cnc3c(cnn3C(C)C)c2)CC1
InChIInChI=1S/C21H28N4O5/c1-5-29-20(27)15-6-8-24(9-7-15)19(26)14(4)30-21(28)17-10-16-12-23-25(13(2)3)18(16)22-11-17/h10-15H,5-9H2,1-4H3
InChIKeyGWCURWYAAUGDDL-UHFFFAOYSA-N
XLogP2.36
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 42932709
ethyl 1-[2-[4-(3-methylbutoxy)benzoyl]oxypropanoyl]piperidine-4-carboxylate
CID 55307202
ethyl 1-[2-(4-bromo-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 55406560
ethyl 1-[2-(4-morpholin-4-yl-3-nitrobenzoyl)oxypropanoyl]piperidine-4-carboxylate
CID 42901931
ethyl 1-[2-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)oxypropanoyl]piperidine-4-carboxylate
CID 42898291
ethyl 1-[2-(2-fluoro-4-methoxybenzoyl)oxypropanoyl]piperidine-4-carboxylate
CID 55378993
ethyl 1-[(2S)-2-(4-methoxyphenoxy)propanoyl]piperidine-4-carboxylate
CID 925118
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 2-anilinothieno[2,3-d][1,3]thiazole-5-carboxylate
CID 55472090
ethyl 1-(2-amino-3-methylbutanoyl)piperidine-4-carboxylate
CID 43119956
ethyl 1-[6-(2,5-dimethylthiophen-3-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl]piperidine-4-carboxylate
CID 26022213
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18131874

Frequently Asked Questions

What is the IUPAC name of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 55537135) is [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)OC(=O)c2cnc3c(cnn3C(C)C)c2)CC1.
What is the InChIKey of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is GWCURWYAAUGDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-5-29-20(27)15-6-8-24(9-7-15)19(26)14(4)30-21(28)17-10-16-12-23-25(13(2)3)18(16)22-11-17/h10-15H,5-9H2,1-4H3.
What are the key properties of [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
[1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 416.48 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-ethoxycarbonylpiperidin-1-yl)-1-oxopropan-2-yl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 55537135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).