1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one

C25H29N5O3 — CID 137069304

IUPAC1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESO=C1c2ccc(Nc3nn(C4CCCCC4)c4cc[nH]c(=O)c34)cc2CN1C1CCOCC1
InChIInChI=1S/C25H29N5O3/c31-24-22-21(8-11-26-24)30(19-4-2-1-3-5-19)28-23(22)27-17-6-7-20-16(14-17)15-29(25(20)32)18-9-12-33-13-10-18/h6-8,11,14,18-19H,1-5,9-10,12-13,15H2,(H,26,31)(H,27,28)
InChIKeyMGLHWHJBJFUZNQ-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.11
Rot. Bonds4

About 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one

1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one (PubChem CID 137069304) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
PubChem CID137069304
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
SMILESO=C1c2ccc(Nc3nn(C4CCCCC4)c4cc[nH]c(=O)c34)cc2CN1C1CCOCC1
InChIInChI=1S/C25H29N5O3/c31-24-22-21(8-11-26-24)30(19-4-2-1-3-5-19)28-23(22)27-17-6-7-20-16(14-17)15-29(25(20)32)18-9-12-33-13-10-18/h6-8,11,14,18-19H,1-5,9-10,12-13,15H2,(H,26,31)(H,27,28)
InChIKeyMGLHWHJBJFUZNQ-UHFFFAOYSA-N
XLogP4.11
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclohexyl-3-[[2-(2-hydroxyethyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282129
3-[(2-tert-butyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282142
N-tert-butyl-4-[(1-cycloheptyl-4-oxo-5H-pyrazolo[4,3-c]pyridin-3-yl)amino]-N-methylbenzenesulfonamide
CID 137160996
3-anilino-1-[(3R)-oxan-3-yl]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 144712822
1-cyclohexyl-3-(4-propan-2-ylsulfinylanilino)-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281922
1-cyclohexyl-3-[4-(1,1,1-trifluoro-2-methoxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137281997
1-cyclohexyl-3-[3-methyl-4-(pyrrolidine-1-carbonyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137145906
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
CID 137169356
3-(4-tert-butylsulfinylanilino)-1-cyclopentyl-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137282199
1-[(3R)-oxan-3-yl]-3-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137288520
(3R)-3-[3-[(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-4-carbonitrile
CID 137298323
1-cyclohexyl-3-[3-(methylsulfanylmethyl)-5-(triazol-1-ylmethyl)anilino]-5H-pyrazolo[4,3-c]pyridin-4-one
CID 137058862

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The IUPAC name of 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one (CID 137069304) is 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one.
What is the SMILES notation for 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The canonical SMILES for 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one is O=C1c2ccc(Nc3nn(C4CCCCC4)c4cc[nH]c(=O)c34)cc2CN1C1CCOCC1.
What is the InChIKey of 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
The InChIKey is MGLHWHJBJFUZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c31-24-22-21(8-11-26-24)30(19-4-2-1-3-5-19)28-23(22)27-17-6-7-20-16(14-17)15-29(25(20)32)18-9-12-33-13-10-18/h6-8,11,14,18-19H,1-5,9-10,12-13,15H2,(H,26,31)(H,27,28).
What are the key properties of 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one?
1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one has a molecular weight of 447.54 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-(oxan-4-yl)-1-oxo-3H-isoindol-5-yl]amino]-5H-pyrazolo[4,3-c]pyridin-4-one is sourced from PubChem (CID 137069304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).