4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile

C24H27N5O — CID 171779846

IUPAC4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCC(C)Cc1ccc(C#N)c(N2CCN(Cc3nc4ccccc4[nH]c3=O)CC2)c1
InChIInChI=1S/C24H27N5O/c1-17(2)13-18-7-8-19(15-25)23(14-18)29-11-9-28(10-12-29)16-22-24(30)27-21-6-4-3-5-20(21)26-22/h3-8,14,17H,9-13,16H2,1-2H3,(H,27,30)
InChIKeyQOFYOKJUDITALE-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.32
Rot. Bonds5

About 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile

4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile (PubChem CID 171779846) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile
PubChem CID171779846
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile
SMILESCC(C)Cc1ccc(C#N)c(N2CCN(Cc3nc4ccccc4[nH]c3=O)CC2)c1
InChIInChI=1S/C24H27N5O/c1-17(2)13-18-7-8-19(15-25)23(14-18)29-11-9-28(10-12-29)16-22-24(30)27-21-6-4-3-5-20(21)26-22/h3-8,14,17H,9-13,16H2,1-2H3,(H,27,30)
InChIKeyQOFYOKJUDITALE-UHFFFAOYSA-N
XLogP3.32
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile (CID 171779846) is 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile is CC(C)Cc1ccc(C#N)c(N2CCN(Cc3nc4ccccc4[nH]c3=O)CC2)c1.
What is the InChIKey of 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile?
The InChIKey is QOFYOKJUDITALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-17(2)13-18-7-8-19(15-25)23(14-18)29-11-9-28(10-12-29)16-22-24(30)27-21-6-4-3-5-20(21)26-22/h3-8,14,17H,9-13,16H2,1-2H3,(H,27,30).
What are the key properties of 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile?
4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile has a molecular weight of 401.51 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-2-[4-[(3-oxo-4H-quinoxalin-2-yl)methyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 171779846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).