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

C19H27N4O+ — CID 6955254

IUPAC3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile
SMILESCC(=O)N1CCN(c2[nH+]c(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIInChI=1S/C19H26N4O/c1-13(2)11-18-16-6-4-5-15(16)17(12-20)19(21-18)23-9-7-22(8-10-23)14(3)24/h13H,4-11H2,1-3H3/p+1
InChIKeyZFTSTAQQDQVYJZ-UHFFFAOYSA-O
MW327.45 g/mol
LogP1.73
Rot. Bonds3

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

3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile (PubChem CID 6955254) has the molecular formula C19H27N4O+ and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile
PubChem CID6955254
Molecular FormulaC19H27N4O+
Molecular Weight327.45 g/mol
Exact Mass327.22
IUPAC Name3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile
SMILESCC(=O)N1CCN(c2[nH+]c(CC(C)C)c3c(c2C#N)CCC3)CC1
InChIInChI=1S/C19H26N4O/c1-13(2)11-18-16-6-4-5-15(16)17(12-20)19(21-18)23-9-7-22(8-10-23)14(3)24/h13H,4-11H2,1-3H3/p+1
InChIKeyZFTSTAQQDQVYJZ-UHFFFAOYSA-O
XLogP1.73
TPSA61.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile with MolForge

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Related Compounds

1-(2-methylpropyl)-3-morpholin-4-yl-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile
CID 6957127
3-(4-acetylpiperazin-1-yl)-1-propan-2-yl-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile
CID 4911068
2-(4-acetylpiperazin-1-yl)-6-amino-4-(cyanomethyl)pyridin-1-ium-3,5-dicarbonitrile
CID 2410752
1-(2-methylpropyl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridine-4-carbonitrile
CID 661524
2-(4-acetylpiperazin-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 2697586
1-phenyl-3-pyrrolidin-1-yl-5,6,7,8-tetrahydroisoquinolin-2-ium-4-carbonitrile
CID 6945861
2-(4-acetylpiperazin-1-yl)benzonitrile;ethane
CID 143432462
7-acetyl-3-chloro-1-methyl-5,6,8,9-tetrahydropyrido[3,4-d]azepine-4-carbonitrile
CID 82624606
2-(4-acetylpiperazin-1-yl)-3-fluorobenzonitrile
CID 175744294
3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
3,3-dimethyl-6-piperidin-1-yl-8-propan-2-yl-1,4-dihydropyrano[3,4-c]pyridin-7-ium-5-carbonitrile
CID 7358488

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile (CID 6955254) is 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile is CC(=O)N1CCN(c2[nH+]c(CC(C)C)c3c(c2C#N)CCC3)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile?
The InChIKey is ZFTSTAQQDQVYJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4O/c1-13(2)11-18-16-6-4-5-15(16)17(12-20)19(21-18)23-9-7-22(8-10-23)14(3)24/h13H,4-11H2,1-3H3/p+1.
What are the key properties of 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile?
3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile has a molecular weight of 327.45 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-1-(2-methylpropyl)-6,7-dihydro-5H-cyclopenta[c]pyridin-2-ium-4-carbonitrile is sourced from PubChem (CID 6955254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).