2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C26H30N8O2 — CID 171572088

IUPAC2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2nccnc2c1)N1C[C@H](CCO)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C26H30N8O2/c1-17-14-34(23-13-25(36)31(3)24-16-32(10-7-27)30-26(23)24)20(6-11-35)15-33(17)18(2)19-4-5-21-22(12-19)29-9-8-28-21/h4-5,8-9,12-13,16-18,20,35H,6,10-11,14-15H2,1-3H3/t17-,18?,20+/m1/s1
InChIKeyQSNOZIJEOIBNEY-IKCNDWCXSA-N
MW486.58 g/mol
LogP2.22
Rot. Bonds6

About 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171572088) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171572088
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2nccnc2c1)N1C[C@H](CCO)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C26H30N8O2/c1-17-14-34(23-13-25(36)31(3)24-16-32(10-7-27)30-26(23)24)20(6-11-35)15-33(17)18(2)19-4-5-21-22(12-19)29-9-8-28-21/h4-5,8-9,12-13,16-18,20,35H,6,10-11,14-15H2,1-3H3/t17-,18?,20+/m1/s1
InChIKeyQSNOZIJEOIBNEY-IKCNDWCXSA-N
XLogP2.22
TPSA116.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Related Compounds

2-(7-((2S,5R)-4-(1-(3-(1,1-difluoroethyl)quinoxalin-6-yl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171479918
2-(7-((2S,5R)-2,5-dimethyl-4-((R)-1-(quinoxalin-6-yl)ethyl)piperazin-1-yl)-3-fluoro-4-methyl-5-oxo-4,5-dihydro-1H-pyrazolo[4,3-b]pyridin-1-yl)acetonitrile, or 2-(7-((2S,5R)-2,5-dimethyl-4-((S)-1-(quinoxalin-6-yl)ethyl)piperazin-1-yl)-3-fluoro-4-methyl-5-oxo-4,5-dihydro-1H-pyrazolo[4,3-b]pyridin-1-yl)acetonitrile
CID 171480015
2-(7-((2S,5R)-2,5-dimethyl-4-((R)-1-(quinoxalin-6-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480093
2-(7-((2S,5R)-2,5-dimethyl-4-(1-(3-(trifluoromethyl)quinoxalin-6-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480100
2-(but-2-yn-1-yl)-7-((2S,5R)-4-(1-(3-(difluoromethyl)quinoxalin-6-yl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-2,4-dihydro-5H-pyrazolo[4,3-b]pyridin-5-one
CID 171480114
2-(7-((2S,5R)-2,5-dimethyl-4-((S)-1-(3-methylquinoxalin-6-yl)ethyl)piperazin-1-yl)-6-fluoro-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480124
2-(7-((2S,5R)-4-(1-(3-(difluoromethyl)quinoxalin-6-yl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480289
2-(7-((2S,5R)-2,5-dimethyl-4-(1-(quinoxalin-6-yl)ethyl)piperazin-1-yl)-6-fluoro-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480366
2-(3,3-difluoroallyl)-7-((2S,5R)-2,5-dimethyl-4-((S)-1-(3-methylquinoxalin-6-yl)ethyl)piperazin-1-yl)-4-methyl-2,4-dihydro-5H-pyrazolo[4,3-b]pyridin-5-one
CID 171480427
2-(7-((2R,5R)-2-(difluoromethyl)-5-methyl-4-(1-(quinoxalin-6-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480440
2-(7-((2S,5R)-2,5-dimethyl-4-((S)-1-(quinoxalin-6-yl)ethyl)piperazin-1-yl)-4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480468
2-(7-((2S,5R)-4-(2,2-difluoro-1-(quinoxalin-6-yl)ethyl)-2,5-dimethylpiperazin-1-yl)-4-methyl-5-oxo-4,5-dihydro-2H-pyrazolo[4,3-b]pyridin-2-yl)acetonitrile
CID 171480481

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171572088) is 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc2nccnc2c1)N1C[C@H](CCO)N(c2cc(=O)n(C)c3cn(CC#N)nc23)C[C@H]1C.
What is the InChIKey of 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is QSNOZIJEOIBNEY-IKCNDWCXSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-17-14-34(23-13-25(36)31(3)24-16-32(10-7-27)30-26(23)24)20(6-11-35)15-33(17)18(2)19-4-5-21-22(12-19)29-9-8-28-21/h4-5,8-9,12-13,16-18,20,35H,6,10-11,14-15H2,1-3H3/t17-,18?,20+/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 486.58 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2-(2-hydroxyethyl)-5-methyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-4-methyl-5-oxopyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171572088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).