2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one

C25H22N6O3 — CID 171075744

IUPAC2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2O)C3=O)c1-c1ccc2nccnc2c1
InChIInChI=1S/C25H22N6O3/c1-30-23(15-3-5-19-20(11-15)27-9-8-26-19)18(12-28-30)14-2-4-17-16(10-14)13-31(25(17)34)21-6-7-22(32)29-24(21)33/h2-5,8-12,21,24,33H,6-7,13H2,1H3,(H,29,32)
InChIKeyPEWXIJUOOBZGQZ-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.25
Rot. Bonds3

About 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one (PubChem CID 171075744) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one
PubChem CID171075744
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one
SMILESCn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2O)C3=O)c1-c1ccc2nccnc2c1
InChIInChI=1S/C25H22N6O3/c1-30-23(15-3-5-19-20(11-15)27-9-8-26-19)18(12-28-30)14-2-4-17-16(10-14)13-31(25(17)34)21-6-7-22(32)29-24(21)33/h2-5,8-12,21,24,33H,6-7,13H2,1H3,(H,29,32)
InChIKeyPEWXIJUOOBZGQZ-UHFFFAOYSA-N
XLogP2.25
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]-2-(2-hydroxy-6-oxopiperidin-3-yl)-3H-isoindol-1-one
CID 174283336
3-[6-[1-methyl-5-(3-methylbenzimidazol-5-yl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075395
2-[(3R)-2-hydroxy-6-oxopiperidin-3-yl]-3H-isoindol-1-one
CID 146547624
3-[6-[1-methyl-5-(4-methylphenyl)pyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075676
3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]benzamide
CID 171075340
(3S)-3-[6-[5-(6-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577719
3-[6-[5-[3-(hydroxymethyl)-4-methylphenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075520
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(methylsulfanylmethyl)-3H-isoindol-1-one
CID 166845794
2-(2-hydroxy-6-oxopiperidin-3-yl)-6-piperazin-1-yl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 167241836
3-[6-[5-(5-amino-3-pyridinyl)-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171075603
3-[6-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171577590
4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1-methylpyrazol-5-yl]-N,N-dimethylbenzamide
CID 171075823

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one?
The IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one (CID 171075744) is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one is Cn1ncc(-c2ccc3c(c2)CN(C2CCC(=O)NC2O)C3=O)c1-c1ccc2nccnc2c1.
What is the InChIKey of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one?
The InChIKey is PEWXIJUOOBZGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-30-23(15-3-5-19-20(11-15)27-9-8-26-19)18(12-28-30)14-2-4-17-16(10-14)13-31(25(17)34)21-6-7-22(32)29-24(21)33/h2-5,8-12,21,24,33H,6-7,13H2,1H3,(H,29,32).
What are the key properties of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one?
2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one has a molecular weight of 454.49 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-(1-methyl-5-quinoxalin-6-ylpyrazol-4-yl)-3H-isoindol-1-one is sourced from PubChem (CID 171075744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).