6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile

C22H27N3O2 — CID 168586706

IUPAC6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2OCCCN2CCCC(C)C2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C22H27N3O2/c1-16-7-5-10-25(15-16)11-6-12-27-21-9-4-3-8-18(21)19-13-17(2)24-22(26)20(19)14-23/h3-4,8-9,13,16H,5-7,10-12,15H2,1-2H3,(H,24,26)
InChIKeyVXOYSQQVIITXKJ-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.72
Rot. Bonds6

About 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile

6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586706) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586706
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1cc(-c2ccccc2OCCCN2CCCC(C)C2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C22H27N3O2/c1-16-7-5-10-25(15-16)11-6-12-27-21-9-4-3-8-18(21)19-13-17(2)24-22(26)20(19)14-23/h3-4,8-9,13,16H,5-7,10-12,15H2,1-2H3,(H,24,26)
InChIKeyVXOYSQQVIITXKJ-UHFFFAOYSA-N
XLogP3.72
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-cyclopentyloxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168587268
(3S)-1-[3-(2-ethoxyphenoxy)propyl]-3-methylpiperidine
CID 2300052
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzaldehyde
CID 7379356
2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]benzoic acid
CID 40801831
4-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586713
6-methyl-2-oxo-4-[2-(2-propan-2-ylphenoxy)phenyl]-1H-pyridine-3-carbonitrile
CID 168585556
6-methyl-4-[2-(4-methylphenoxy)phenyl]-2-oxo-1H-pyridine-3-carbonitrile
CID 168585987
2-amino-4-[2-[(3-methylpiperidin-1-yl)methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393758
(3R)-1-[3-(2-chloro-5-methylphenoxy)propyl]-3-methylpiperidine
CID 2181266
1-[[2-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]methyl]azetidin-3-ol
CID 99933820
4-[2-[2-(1,3-dioxolan-2-yl)ethoxy]-3-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168586409
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile (CID 168586706) is 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile is Cc1cc(-c2ccccc2OCCCN2CCCC(C)C2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is VXOYSQQVIITXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-7-5-10-25(15-16)11-6-12-27-21-9-4-3-8-18(21)19-13-17(2)24-22(26)20(19)14-23/h3-4,8-9,13,16H,5-7,10-12,15H2,1-2H3,(H,24,26).
What are the key properties of 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile?
6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).