3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

C23H23ClN6O — CID 90038741

IUPAC3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCC(Cn4cc(Cl)ccc4=O)CC3)nc2c1
InChIInChI=1S/C23H23ClN6O/c24-17-2-6-21(31)30(14-17)13-15-7-9-29(10-8-15)23-22(26-18-3-4-18)27-19-5-1-16(12-25)11-20(19)28-23/h1-2,5-6,11,14-15,18H,3-4,7-10,13H2,(H,26,27)
InChIKeyANGGFHMLEYLBFG-UHFFFAOYSA-N
MW434.93 g/mol
LogP3.81
Rot. Bonds5

About 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (PubChem CID 90038741) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.

Molecular Properties

Compound Name3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
PubChem CID90038741
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile
SMILESN#Cc1ccc2nc(NC3CC3)c(N3CCC(Cn4cc(Cl)ccc4=O)CC3)nc2c1
InChIInChI=1S/C23H23ClN6O/c24-17-2-6-21(31)30(14-17)13-15-7-9-29(10-8-15)23-22(26-18-3-4-18)27-19-5-1-16(12-25)11-20(19)28-23/h1-2,5-6,11,14-15,18H,3-4,7-10,13H2,(H,26,27)
InChIKeyANGGFHMLEYLBFG-UHFFFAOYSA-N
XLogP3.81
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The IUPAC name of 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile (CID 90038741) is 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile.
What is the SMILES notation for 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The canonical SMILES for 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is N#Cc1ccc2nc(NC3CC3)c(N3CCC(Cn4cc(Cl)ccc4=O)CC3)nc2c1.
What is the InChIKey of 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
The InChIKey is ANGGFHMLEYLBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c24-17-2-6-21(31)30(14-17)13-15-7-9-29(10-8-15)23-22(26-18-3-4-18)27-19-5-1-16(12-25)11-20(19)28-23/h1-2,5-6,11,14-15,18H,3-4,7-10,13H2,(H,26,27).
What are the key properties of 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile?
3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile has a molecular weight of 434.93 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-chloro-2-oxo-1-pyridinyl)methyl]piperidin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile is sourced from PubChem (CID 90038741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).