3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

C21H30N4O — CID 661639

IUPAC3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIInChI=1S/C21H30N4O/c1-4-6-20(26)24-9-11-25(12-10-24)21-18(14-22)16-7-5-8-17(16)19(23-21)13-15(2)3/h15H,4-13H2,1-3H3
InChIKeyKBFGYKORWICEDQ-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.09
Rot. Bonds5

About 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile

3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 661639) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID661639
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIInChI=1S/C21H30N4O/c1-4-6-20(26)24-9-11-25(12-10-24)21-18(14-22)16-7-5-8-17(16)19(23-21)13-15(2)3/h15H,4-13H2,1-3H3
InChIKeyKBFGYKORWICEDQ-UHFFFAOYSA-N
XLogP3.09
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile 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 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 661639) is 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is CCCC(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1.
What is the InChIKey of 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is KBFGYKORWICEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-4-6-20(26)24-9-11-25(12-10-24)21-18(14-22)16-7-5-8-17(16)19(23-21)13-15(2)3/h15H,4-13H2,1-3H3.
What are the key properties of 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile has a molecular weight of 354.50 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butanoylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 661639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).