[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

C20H25N5O3 — CID 55490555

IUPAC[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)cnc21
InChIInChI=1S/C20H25N5O3/c1-14(2)25-18-15(11-23-25)9-16(10-22-18)19(27)28-12-17(26)24(3)20(13-21)7-5-4-6-8-20/h9-11,14H,4-8,12H2,1-3H3
InChIKeyWVEABTCQESWFJF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.85
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate

[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 55490555) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID55490555
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCC(C)n1ncc2cc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)cnc21
InChIInChI=1S/C20H25N5O3/c1-14(2)25-18-15(11-23-25)9-16(10-22-18)19(27)28-12-17(26)24(3)20(13-21)7-5-4-6-8-20/h9-11,14H,4-8,12H2,1-3H3
InChIKeyWVEABTCQESWFJF-UHFFFAOYSA-N
XLogP2.85
TPSA101.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18158188
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-ethylbenzoate
CID 7364838
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 8012958
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351902
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253937
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203739
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490841
[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490408
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8529347
[2-oxo-2-[(2E)-2-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydrazinyl]ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55537066
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 18131874
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 2-phenoxyacetate
CID 7697673

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 55490555) is [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is CC(C)n1ncc2cc(C(=O)OCC(=O)N(C)C3(C#N)CCCCC3)cnc21.
What is the InChIKey of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is WVEABTCQESWFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-14(2)25-18-15(11-23-25)9-16(10-22-18)19(27)28-12-17(26)24(3)20(13-21)7-5-4-6-8-20/h9-11,14H,4-8,12H2,1-3H3.
What are the key properties of [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate?
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 55490555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).