4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

C17H20N4O — CID 167477141

IUPAC4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccccc23)[C@@H](C)CN1
InChIInChI=1S/C17H20N4O/c1-11-10-21(12(2)9-19-11)16-13-6-4-5-7-15(13)20(3)17(22)14(16)8-18/h4-7,11-12,19H,9-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyIYEPKGRIRSTRTJ-NEPJUHHUSA-N
MW296.37 g/mol
LogP1.60
Rot. Bonds1

About 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile

4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (PubChem CID 167477141) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
PubChem CID167477141
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
SMILESC[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccccc23)[C@@H](C)CN1
InChIInChI=1S/C17H20N4O/c1-11-10-21(12(2)9-19-11)16-13-6-4-5-7-15(13)20(3)17(22)14(16)8-18/h4-7,11-12,19H,9-10H2,1-3H3/t11-,12+/m1/s1
InChIKeyIYEPKGRIRSTRTJ-NEPJUHHUSA-N
XLogP1.60
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile
CID 167477192
(4R,7R)-4,12-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
CID 170685616
4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 156564410
8-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-7-fluoro-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile;dihydrochloride
CID 146466644
1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile
CID 66558124
azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 162315338
N-(cyanomethyl)-1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidine-4-carboxamide
CID 89052488
N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]-2-hydroxyacetamide
CID 56644467
[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate
CID 89052599
N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]benzamide
CID 56644468
6-(2,5-dimethylpiperazin-1-yl)pyridine-2-carbonitrile
CID 64983613
4-hydroxy-6-methyl-2,5-dioxo-3H-benzo[c][2,7]naphthyridine-1-carbonitrile
CID 136666263

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile (CID 167477141) is 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is C[C@@H]1CN(c2c(C#N)c(=O)n(C)c3ccccc23)[C@@H](C)CN1.
What is the InChIKey of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
The InChIKey is IYEPKGRIRSTRTJ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H20N4O/c1-11-10-21(12(2)9-19-11)16-13-6-4-5-7-15(13)20(3)17(22)14(16)8-18/h4-7,11-12,19H,9-10H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile?
4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile has a molecular weight of 296.37 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 167477141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).