1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one

C23H25NO4 — CID 167175823

IUPAC1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
SMILESCc1cc(C#CC2CC2)ccc1Cn1ccc(OC[C@@H]2COCCO2)cc1=O
InChIInChI=1S/C23H25NO4/c1-17-12-19(5-4-18-2-3-18)6-7-20(17)14-24-9-8-21(13-23(24)25)28-16-22-15-26-10-11-27-22/h6-9,12-13,18,22H,2-3,10-11,14-16H2,1H3/t22-/m0/s1
InChIKeyQNYJIJDFSYQXBV-QFIPXVFZSA-N
MW379.46 g/mol
LogP2.76
Rot. Bonds5

About 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one

1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one (PubChem CID 167175823) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
PubChem CID167175823
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
SMILESCc1cc(C#CC2CC2)ccc1Cn1ccc(OC[C@@H]2COCCO2)cc1=O
InChIInChI=1S/C23H25NO4/c1-17-12-19(5-4-18-2-3-18)6-7-20(17)14-24-9-8-21(13-23(24)25)28-16-22-15-26-10-11-27-22/h6-9,12-13,18,22H,2-3,10-11,14-16H2,1H3/t22-/m0/s1
InChIKeyQNYJIJDFSYQXBV-QFIPXVFZSA-N
XLogP2.76
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.76
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-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856471
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
4-[4-(2-cyclopropylethynyl)-2-methylphenyl]-6-(1,4-dioxan-2-ylmethoxy)-2-methoxypyrimidine
CID 164856413
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-ethylpyridine
CID 167420574
2-[[4-(2-cyclopropylethynyl)phenyl]methoxy]-4-[[(2R)-1,4-dioxan-2-yl]methoxy]-6-methylpyrimidine
CID 164856238
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
N-[[4-(2-cyclopropylethynyl)-2-ethylphenyl]methyl]-2-(1,4-dioxan-2-yl)acetamide
CID 176847024
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)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
The IUPAC name of 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one (CID 167175823) is 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
The canonical SMILES for 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one is Cc1cc(C#CC2CC2)ccc1Cn1ccc(OC[C@@H]2COCCO2)cc1=O.
What is the InChIKey of 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
The InChIKey is QNYJIJDFSYQXBV-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25NO4/c1-17-12-19(5-4-18-2-3-18)6-7-20(17)14-24-9-8-21(13-23(24)25)28-16-22-15-26-10-11-27-22/h6-9,12-13,18,22H,2-3,10-11,14-16H2,1H3/t22-/m0/s1.
What are the key properties of 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one?
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one has a molecular weight of 379.46 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one is sourced from PubChem (CID 167175823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).