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

C21H30N4O — CID 661519

IUPAC3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2
InChIInChI=1S/C21H30N4O/c1-14(2)12-19-17-7-5-6-16(17)18(13-22)20(23-19)24-8-10-25(11-9-24)21(26)15(3)4/h14-15H,5-12H2,1-4H3
InChIKeyFEELDFWFVOLQLB-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.95
Rot. Bonds4

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

3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (PubChem CID 661519) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
PubChem CID661519
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
SMILESCC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2
InChIInChI=1S/C21H30N4O/c1-14(2)12-19-17-7-5-6-16(17)18(13-22)20(23-19)24-8-10-25(11-9-24)21(26)15(3)4/h14-15H,5-12H2,1-4H3
InChIKeyFEELDFWFVOLQLB-UHFFFAOYSA-N
XLogP2.95
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile (CID 661519) is 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is CC(C)Cc1nc(N2CCN(C(=O)C(C)C)CC2)c(C#N)c2c1CCC2.
What is the InChIKey of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
The InChIKey is FEELDFWFVOLQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-14(2)12-19-17-7-5-6-16(17)18(13-22)20(23-19)24-8-10-25(11-9-24)21(26)15(3)4/h14-15H,5-12H2,1-4H3.
What are the key properties of 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile?
3-[4-(2-methylpropanoyl)piperazin-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 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropanoyl)piperazin-1-yl]-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile is sourced from PubChem (CID 661519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).