1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one

C24H27NO3 — CID 164856468

IUPAC1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCC2CCCOC2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H27NO3/c1-18-13-23(28-17-22-3-2-12-27-16-22)14-24(26)25(18)15-21-10-8-20(9-11-21)7-6-19-4-5-19/h8-11,13-14,19,22H,2-5,12,15-17H2,1H3
InChIKeyOLZUYWCGBDLKOP-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.77
Rot. Bonds5

About 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one

1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one (PubChem CID 164856468) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
PubChem CID164856468
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCC2CCCOC2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H27NO3/c1-18-13-23(28-17-22-3-2-12-27-16-22)14-24(26)25(18)15-21-10-8-20(9-11-21)7-6-19-4-5-19/h8-11,13-14,19,22H,2-5,12,15-17H2,1H3
InChIKeyOLZUYWCGBDLKOP-UHFFFAOYSA-N
XLogP3.77
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one
CID 167420565
2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde
CID 170763199
1-[2-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
CID 164856529
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
CID 164856524
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
3-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-6-[[(2R)-1,4-dioxan-2-yl]methoxy]-2-methylpyrimidin-4-one;ethane;6-methyl-4-[[(2R)-oxan-2-yl]methoxy]-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-2-one
CID 164856317
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763366
1-[[3-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 167420546

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one (CID 164856468) is 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one is Cc1cc(OCC2CCCOC2)cc(=O)n1Cc1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one?
The InChIKey is OLZUYWCGBDLKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-18-13-23(28-17-22-3-2-12-27-16-22)14-24(26)25(18)15-21-10-8-20(9-11-21)7-6-19-4-5-19/h8-11,13-14,19,22H,2-5,12,15-17H2,1H3.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one?
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one has a molecular weight of 377.48 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 164856468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).