propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate

C26H26N6O3 — CID 136638993

IUPACpropan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2cc(Nc3nn(C4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc2n1
InChIInChI=1S/C26H26N6O3/c1-15(2)35-26(34)20-9-7-16-13-18(8-10-19(16)30-20)29-24-23-22(11-12-28-25(23)33)32(31-24)21-6-4-3-5-17(21)14-27/h7-13,15,17,21H,3-6H2,1-2H3,(H,28,33)(H,29,31)
InChIKeyWFKGNTWJCUCXSO-UHFFFAOYSA-N
MW470.53 g/mol
LogP4.84
Rot. Bonds5

About propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate

propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate (PubChem CID 136638993) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate
PubChem CID136638993
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Namepropan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate
SMILESCC(C)OC(=O)c1ccc2cc(Nc3nn(C4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc2n1
InChIInChI=1S/C26H26N6O3/c1-15(2)35-26(34)20-9-7-16-13-18(8-10-19(16)30-20)29-24-23-22(11-12-28-25(23)33)32(31-24)21-6-4-3-5-17(21)14-27/h7-13,15,17,21H,3-6H2,1-2H3,(H,28,33)(H,29,31)
InChIKeyWFKGNTWJCUCXSO-UHFFFAOYSA-N
XLogP4.84
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate?
The IUPAC name of propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate (CID 136638993) is propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate.
What is the SMILES notation for propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate?
The canonical SMILES for propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate is CC(C)OC(=O)c1ccc2cc(Nc3nn(C4CCCCC4C#N)c4cc[nH]c(=O)c34)ccc2n1.
What is the InChIKey of propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate?
The InChIKey is WFKGNTWJCUCXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-15(2)35-26(34)20-9-7-16-13-18(8-10-19(16)30-20)29-24-23-22(11-12-28-25(23)33)32(31-24)21-6-4-3-5-17(21)14-27/h7-13,15,17,21H,3-6H2,1-2H3,(H,28,33)(H,29,31).
What are the key properties of propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate?
propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate has a molecular weight of 470.53 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[[1-(2-cyanocyclohexyl)-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl]amino]quinoline-2-carboxylate is sourced from PubChem (CID 136638993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).