1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one

C24H27NO4 — CID 164856070

IUPAC1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OC[C@@H]2COCCO2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H27NO4/c1-17-13-22(29-16-23-15-27-11-12-28-23)14-24(26)25(17)18(2)21-9-7-20(8-10-21)6-5-19-3-4-19/h7-10,13-14,18-19,23H,3-4,11-12,15-16H2,1-2H3/t18-,23+/m1/s1
InChIKeyGRLQLPJQZWEUTF-JPYJTQIMSA-N
MW393.48 g/mol
LogP3.32
Rot. Bonds5

About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one (PubChem CID 164856070) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
PubChem CID164856070
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
SMILESCc1cc(OC[C@@H]2COCCO2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C24H27NO4/c1-17-13-22(29-16-23-15-27-11-12-28-23)14-24(26)25(17)18(2)21-9-7-20(8-10-21)6-5-19-3-4-19/h7-10,13-14,18-19,23H,3-4,11-12,15-16H2,1-2H3/t18-,23+/m1/s1
InChIKeyGRLQLPJQZWEUTF-JPYJTQIMSA-N
XLogP3.32
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one
CID 167420565
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
1-[[4-[2-[2-[2-[2-[4-[(1R)-1-[4-(1,3-benzodioxol-2-ylmethoxy)-2-methyl-6-oxo-1-pyridinyl]ethyl]phenyl]ethynyl]cyclopropyl]cyclopropyl]ethynyl]-2-pyridinyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856225
1-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one
CID 167420576
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane
CID 164856459
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one (CID 164856070) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one is Cc1cc(OC[C@@H]2COCCO2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
The InChIKey is GRLQLPJQZWEUTF-JPYJTQIMSA-N. The full InChI is InChI=1S/C24H27NO4/c1-17-13-22(29-16-23-15-27-11-12-28-23)14-24(26)25(17)18(2)21-9-7-20(8-10-21)6-5-19-3-4-19/h7-10,13-14,18-19,23H,3-4,11-12,15-16H2,1-2H3/t18-,23+/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one has a molecular weight of 393.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 164856070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).