2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

C23H34N4O2 — CID 10572962

IUPAC2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C23H34N4O2/c1-19-8-2-3-9-20(19)25-16-14-24(15-17-25)11-6-7-12-26-18-22(28)27-13-5-4-10-21(27)23(26)29/h2-3,8-9,21H,4-7,10-18H2,1H3
InChIKeyACBRSXOTZHFOPE-UHFFFAOYSA-N
MW398.55 g/mol
LogP2.12
Rot. Bonds6

About 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione

2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (PubChem CID 10572962) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
PubChem CID10572962
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
SMILESCc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1
InChIInChI=1S/C23H34N4O2/c1-19-8-2-3-9-20(19)25-16-14-24(15-17-25)11-6-7-12-26-18-22(28)27-13-5-4-10-21(27)23(26)29/h2-3,8-9,21H,4-7,10-18H2,1H3
InChIKeyACBRSXOTZHFOPE-UHFFFAOYSA-N
XLogP2.12
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione 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-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione (CID 10572962) is 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is Cc1ccccc1N1CCN(CCCCN2CC(=O)N3CCCCC3C2=O)CC1.
What is the InChIKey of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
The InChIKey is ACBRSXOTZHFOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-19-8-2-3-9-20(19)25-16-14-24(15-17-25)11-6-7-12-26-18-22(28)27-13-5-4-10-21(27)23(26)29/h2-3,8-9,21H,4-7,10-18H2,1H3.
What are the key properties of 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione?
2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione has a molecular weight of 398.55 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylphenyl)piperazin-1-yl]butyl]-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 10572962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).