2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile

C16H16N4O — CID 63336720

IUPAC2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C16H16N4O/c17-6-8-19-9-11-20(12-10-19)16(21)15-14-4-2-1-3-13(14)5-7-18-15/h1-5,7H,8-12H2
InChIKeyOJLDAURUXHWZHZ-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.52
Rot. Bonds2

About 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile

2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile (PubChem CID 63336720) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
PubChem CID63336720
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile
SMILESN#CCN1CCN(C(=O)c2nccc3ccccc23)CC1
InChIInChI=1S/C16H16N4O/c17-6-8-19-9-11-20(12-10-19)16(21)15-14-4-2-1-3-13(14)5-7-18-15/h1-5,7H,8-12H2
InChIKeyOJLDAURUXHWZHZ-UHFFFAOYSA-N
XLogP1.52
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-bromopyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 107517458
1-(azepan-1-yl)-2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]ethanone
CID 60602385
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
1-[4-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 6733703
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-isoquinolin-1-ylmethanone
CID 122336718
(3,4-dihydroxypyrrolidin-1-yl)-isoquinolin-1-ylmethanone
CID 106671738
[4-(cyclobutylmethyl)piperazin-1-yl]-isoquinolin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 154891501
3,6-dihydro-2H-pyridin-1-yl(isoquinolin-1-yl)methanone
CID 141178399
ethane;1-[1-(isoquinoline-1-carbonyl)piperidin-4-yl]ethanone
CID 145399194
2-[4-(4-chloropyridine-2-carbonyl)piperazin-1-yl]acetonitrile
CID 103714855
2-methylpropyl 4-(isoquinoline-1-carbonyl)piperazine-1-carboxylate
CID 51130465
2-[4-(2-chlorobenzoyl)piperazin-1-yl]acetonitrile
CID 28705329

Frequently Asked Questions

What is the IUPAC name of 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile?
The IUPAC name of 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile (CID 63336720) is 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile is N#CCN1CCN(C(=O)c2nccc3ccccc23)CC1.
What is the InChIKey of 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile?
The InChIKey is OJLDAURUXHWZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c17-6-8-19-9-11-20(12-10-19)16(21)15-14-4-2-1-3-13(14)5-7-18-15/h1-5,7H,8-12H2.
What are the key properties of 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile?
2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile has a molecular weight of 280.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(isoquinoline-1-carbonyl)piperazin-1-yl]acetonitrile is sourced from PubChem (CID 63336720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).