2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile

C21H27N5O2 — CID 10547886

IUPAC2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1
InChIInChI=1S/C21H27N5O2/c22-15-17-5-1-2-6-18(17)24-13-11-23(12-14-24)8-4-9-25-16-20(27)26-10-3-7-19(26)21(25)28/h1-2,5-6,19H,3-4,7-14,16H2
InChIKeyJJNRPUOOWBAIQT-UHFFFAOYSA-N
MW381.48 g/mol
LogP0.90
Rot. Bonds5

About 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile

2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile (PubChem CID 10547886) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile
PubChem CID10547886
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1
InChIInChI=1S/C21H27N5O2/c22-15-17-5-1-2-6-18(17)24-13-11-23(12-14-24)8-4-9-25-16-20(27)26-10-3-7-19(26)21(25)28/h1-2,5-6,19H,3-4,7-14,16H2
InChIKeyJJNRPUOOWBAIQT-UHFFFAOYSA-N
XLogP0.90
TPSA70.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]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-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile (CID 10547886) is 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC3C2=O)CC1.
What is the InChIKey of 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile?
The InChIKey is JJNRPUOOWBAIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c22-15-17-5-1-2-6-18(17)24-13-11-23(12-14-24)8-4-9-25-16-20(27)26-10-3-7-19(26)21(25)28/h1-2,5-6,19H,3-4,7-14,16H2.
What are the key properties of 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile?
2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile has a molecular weight of 381.48 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1,4-dioxo-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazin-2-yl)propyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 10547886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).