2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile

C23H31N5O2 — CID 10716460

IUPAC2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C23H31N5O2/c24-17-19-7-1-2-8-20(19)26-15-13-25(14-16-26)10-5-6-11-27-18-22(29)28-12-4-3-9-21(28)23(27)30/h1-2,7-8,21H,3-6,9-16,18H2
InChIKeyQOCZOARDHLPYDZ-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.68
Rot. Bonds6

About 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile

2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile (PubChem CID 10716460) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile
PubChem CID10716460
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C23H31N5O2/c24-17-19-7-1-2-8-20(19)26-15-13-25(14-16-26)10-5-6-11-27-18-22(29)28-12-4-3-9-21(28)23(27)30/h1-2,7-8,21H,3-6,9-16,18H2
InChIKeyQOCZOARDHLPYDZ-UHFFFAOYSA-N
XLogP1.68
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile (CID 10716460) is 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
The InChIKey is QOCZOARDHLPYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c24-17-19-7-1-2-8-20(19)26-15-13-25(14-16-26)10-5-6-11-27-18-22(29)28-12-4-3-9-21(28)23(27)30/h1-2,7-8,21H,3-6,9-16,18H2.
What are the key properties of 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile?
2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile has a molecular weight of 409.53 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,4-dioxo-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazin-2-yl)butyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10716460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).