2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile

C24H26N8O — CID 171480110

IUPAC2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2nccnc2c1)N1C[C@H](C)N(c2cc(=O)[nH]c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C24H26N8O/c1-15-13-32(22-11-23(33)28-21-14-30(9-6-25)29-24(21)22)16(2)12-31(15)17(3)18-4-5-19-20(10-18)27-8-7-26-19/h4-5,7-8,10-11,14-17H,9,12-13H2,1-3H3,(H,28,33)/t15-,16+,17?/m1/s1
InChIKeyDXSALFJFAPBNCI-GARXDOFDSA-N
MW442.53 g/mol
LogP2.85
Rot. Bonds4

About 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile

2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile (PubChem CID 171480110) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
PubChem CID171480110
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC Name2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile
SMILESCC(c1ccc2nccnc2c1)N1C[C@H](C)N(c2cc(=O)[nH]c3cn(CC#N)nc23)C[C@H]1C
InChIInChI=1S/C24H26N8O/c1-15-13-32(22-11-23(33)28-21-14-30(9-6-25)29-24(21)22)16(2)12-31(15)17(3)18-4-5-19-20(10-18)27-8-7-26-19/h4-5,7-8,10-11,14-17H,9,12-13H2,1-3H3,(H,28,33)/t15-,16+,17?/m1/s1
InChIKeyDXSALFJFAPBNCI-GARXDOFDSA-N
XLogP2.85
TPSA106.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The IUPAC name of 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile (CID 171480110) is 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile.
What is the SMILES notation for 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The canonical SMILES for 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile is CC(c1ccc2nccnc2c1)N1C[C@H](C)N(c2cc(=O)[nH]c3cn(CC#N)nc23)C[C@H]1C.
What is the InChIKey of 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
The InChIKey is DXSALFJFAPBNCI-GARXDOFDSA-N. The full InChI is InChI=1S/C24H26N8O/c1-15-13-32(22-11-23(33)28-21-14-30(9-6-25)29-24(21)22)16(2)12-31(15)17(3)18-4-5-19-20(10-18)27-8-7-26-19/h4-5,7-8,10-11,14-17H,9,12-13H2,1-3H3,(H,28,33)/t15-,16+,17?/m1/s1.
What are the key properties of 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile?
2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile has a molecular weight of 442.53 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[(2S,5R)-2,5-dimethyl-4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]-5-oxo-4H-pyrazolo[4,3-b]pyridin-2-yl]acetonitrile is sourced from PubChem (CID 171480110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).