[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

C22H32N4O3 — CID 8907118

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c2cnn(C(C)C)c2n1
InChIInChI=1S/C22H32N4O3/c1-13(2)19-10-16(17-11-23-26(14(3)4)21(17)25-19)22(28)29-12-20(27)24-18-9-7-6-8-15(18)5/h10-11,13-15,18H,6-9,12H2,1-5H3,(H,24,27)/t15-,18+/m1/s1
InChIKeyXBAYLOSEHKSORW-QAPCUYQASA-N
MW400.52 g/mol
LogP3.99
Rot. Bonds6

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 8907118) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
PubChem CID8907118
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
SMILESCC(C)c1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c2cnn(C(C)C)c2n1
InChIInChI=1S/C22H32N4O3/c1-13(2)19-10-16(17-11-23-26(14(3)4)21(17)25-19)22(28)29-12-20(27)24-18-9-7-6-8-15(18)5/h10-11,13-15,18H,6-9,12H2,1-5H3,(H,24,27)/t15-,18+/m1/s1
InChIKeyXBAYLOSEHKSORW-QAPCUYQASA-N
XLogP3.99
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8908052
[2-(2-acetylanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907139
N,1,6-tri(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27648180
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CID 26179679
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CID 8907935
cyanomethyl 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 8907541
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
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[2-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 41472484
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 26179748
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30800134
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate (CID 8907118) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is CC(C)c1cc(C(=O)OCC(=O)N[C@H]2CCCC[C@H]2C)c2cnn(C(C)C)c2n1.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is XBAYLOSEHKSORW-QAPCUYQASA-N. The full InChI is InChI=1S/C22H32N4O3/c1-13(2)19-10-16(17-11-23-26(14(3)4)21(17)25-19)22(28)29-12-20(27)24-18-9-7-6-8-15(18)5/h10-11,13-15,18H,6-9,12H2,1-5H3,(H,24,27)/t15-,18+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 8907118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).