1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile

C19H20N4O — CID 167477192

IUPAC1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile
SMILESC#CCN1CCN(c2c(C#N)c(=O)n(C)c3ccccc23)C(C)C1
InChIInChI=1S/C19H20N4O/c1-4-9-22-10-11-23(14(2)13-22)18-15-7-5-6-8-17(15)21(3)19(24)16(18)12-20/h1,5-8,14H,9-11,13H2,2-3H3
InChIKeyBSZPYSNDKZTOPG-UHFFFAOYSA-N
MW320.40 g/mol
LogP1.55
Rot. Bonds2

About 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile

1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile (PubChem CID 167477192) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile
PubChem CID167477192
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile
SMILESC#CCN1CCN(c2c(C#N)c(=O)n(C)c3ccccc23)C(C)C1
InChIInChI=1S/C19H20N4O/c1-4-9-22-10-11-23(14(2)13-22)18-15-7-5-6-8-17(15)21(3)19(24)16(18)12-20/h1,5-8,14H,9-11,13H2,2-3H3
InChIKeyBSZPYSNDKZTOPG-UHFFFAOYSA-N
XLogP1.55
TPSA52.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile with MolForge

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Related Compounds

4-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 167477141
[[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]amino]methyl thiocyanate
CID 89052599
4-[4-(furan-2-ylmethyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799127
N-(cyanomethyl)-1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidine-4-carboxamide
CID 89052488
1-methyl-2-oxo-4-[3-[2-(trifluoromethyl)prop-2-enoyl]azetidin-1-yl]quinoline-3-carbonitrile
CID 66558124
N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]-2-hydroxyacetamide
CID 56644467
4-[4-[bis(4-fluorophenyl)methyl]-3-methylpiperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 156564410
N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]benzamide
CID 56644468
N-[1-(3-cyano-1-methyl-2-oxoquinolin-4-yl)piperidin-4-yl]-2-thiophen-2-ylacetamide
CID 58080685
azane;1-methyl-2-oxo-4-[4-(5-oxopyrrolidine-2-carbonyl)piperazin-1-yl]quinoline-3-carbonitrile
CID 162315338
4-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methyl-2-oxoquinoline-3-carbonitrile
CID 58799197
1-methyl-2-[[(2R)-2-methylpiperidin-1-yl]methyl]indole-3-carbonitrile
CID 1088159

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile (CID 167477192) is 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile is C#CCN1CCN(c2c(C#N)c(=O)n(C)c3ccccc23)C(C)C1.
What is the InChIKey of 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile?
The InChIKey is BSZPYSNDKZTOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-4-9-22-10-11-23(14(2)13-22)18-15-7-5-6-8-17(15)21(3)19(24)16(18)12-20/h1,5-8,14H,9-11,13H2,2-3H3.
What are the key properties of 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile?
1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methyl-4-prop-2-ynylpiperazin-1-yl)-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 167477192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).