6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile

C17H18N2O2 — CID 82018984

IUPAC6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile
SMILESCc1ccc2oc(=O)c(C#N)c(N3CCCC(C)C3)c2c1
InChIInChI=1S/C17H18N2O2/c1-11-5-6-15-13(8-11)16(14(9-18)17(20)21-15)19-7-3-4-12(2)10-19/h5-6,8,12H,3-4,7,10H2,1-2H3
InChIKeyKOKZUCPXONWVBM-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.21
Rot. Bonds1

About 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile

6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile (PubChem CID 82018984) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile
PubChem CID82018984
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile
SMILESCc1ccc2oc(=O)c(C#N)c(N3CCCC(C)C3)c2c1
InChIInChI=1S/C17H18N2O2/c1-11-5-6-15-13(8-11)16(14(9-18)17(20)21-15)19-7-3-4-12(2)10-19/h5-6,8,12H,3-4,7,10H2,1-2H3
InChIKeyKOKZUCPXONWVBM-UHFFFAOYSA-N
XLogP3.21
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbaldehyde
CID 82018972
6-(4-methylphenyl)-2-oxo-4-piperidin-1-ylpyran-3-carbonitrile
CID 11558406
sodium 3-cyano-7-methyl-2-oxochromen-4-olate
CID 90675185
5-amino-3-(3-methylpiperidin-1-yl)-1-phenylpyrazole-4-carbonitrile
CID 102795272
7-methyl-4-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]chromen-2-one
CID 41180165
8-methyldibenzofuran-2-carbonitrile
CID 118232593
3-(2,4-dimethylphenyl)-1-methyl-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110578558
4-(3-methylpiperidin-1-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 86615180
1-(2,5-dimethylphenyl)-4-[(3R)-3-methylpiperidin-1-yl]pyrazolo[5,4-d]pyrimidine
CID 26841838
5,8-dimethyl-4-(3-methylpiperidin-1-yl)pyrimido[5,4-b]indole
CID 3405049
5,8-dimethyl-4-[(3S)-3-methylpiperidin-1-yl]pyrimido[5,4-b]indole
CID 40540340
methyl 4-cyano-2-(3-methylpiperidin-1-yl)benzoate
CID 171037114

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile?
The IUPAC name of 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile (CID 82018984) is 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile?
The canonical SMILES for 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile is Cc1ccc2oc(=O)c(C#N)c(N3CCCC(C)C3)c2c1.
What is the InChIKey of 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile?
The InChIKey is KOKZUCPXONWVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-11-5-6-15-13(8-11)16(14(9-18)17(20)21-15)19-7-3-4-12(2)10-19/h5-6,8,12H,3-4,7,10H2,1-2H3.
What are the key properties of 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile?
6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile has a molecular weight of 282.34 g/mol, XLogP of 3.21, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-(3-methylpiperidin-1-yl)-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 82018984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).