2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile

C21H24N4O — CID 162031276

IUPAC2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(N2CCN(C3=NC4=C(CCCC4)C(=O)C3)CC2)cc1
InChIInChI=1S/C21H24N4O/c22-10-9-16-5-7-17(8-6-16)24-11-13-25(14-12-24)21-15-20(26)18-3-1-2-4-19(18)23-21/h5-8H,1-4,9,11-15H2
InChIKeyYWAZQFODSQCEKV-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.07
Rot. Bonds2

About 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile

2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile (PubChem CID 162031276) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile
PubChem CID162031276
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile
SMILESN#CCc1ccc(N2CCN(C3=NC4=C(CCCC4)C(=O)C3)CC2)cc1
InChIInChI=1S/C21H24N4O/c22-10-9-16-5-7-17(8-6-16)24-11-13-25(14-12-24)21-15-20(26)18-3-1-2-4-19(18)23-21/h5-8H,1-4,9,11-15H2
InChIKeyYWAZQFODSQCEKV-UHFFFAOYSA-N
XLogP3.07
TPSA59.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-phenylpiperazin-1-yl)phenyl]acetonitrile
CID 82537637
2-[4-(4-oxo-6,7-dihydro-5H-indazol-1-yl)phenyl]acetonitrile
CID 82591020
2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]acetonitrile
CID 107089486
2-[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)phenyl]acetonitrile
CID 83083977
2-[4-(3,5-dioxomorpholin-4-yl)phenyl]acetonitrile
CID 60975635
N-[4-(cyanomethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 988170
2-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]acetonitrile
CID 94280400
4-[4-[2-[4-(cyanomethyl)phenyl]ethynyl]phenyl]-N-[(2S,3R)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 44634204
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
2-[4-(5-methylpyrazol-1-yl)phenyl]acetonitrile
CID 117287094
2-[5-(azetidin-1-yl)-2-pyridinyl]acetonitrile
CID 175441595
N-[4-(cyanomethyl)phenyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 9260210

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile (CID 162031276) is 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile is N#CCc1ccc(N2CCN(C3=NC4=C(CCCC4)C(=O)C3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile?
The InChIKey is YWAZQFODSQCEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c22-10-9-16-5-7-17(8-6-16)24-11-13-25(14-12-24)21-15-20(26)18-3-1-2-4-19(18)23-21/h5-8H,1-4,9,11-15H2.
What are the key properties of 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile?
2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-oxo-5,6,7,8-tetrahydro-3H-quinolin-2-yl)piperazin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 162031276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).