1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one

C25H29NO4 — CID 164856471

IUPAC1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
SMILESCCC(c1ccc(C#CC2CC2)cc1)n1c(C)cc(OCC2COCCO2)cc1=O
InChIInChI=1S/C25H29NO4/c1-3-24(21-10-8-20(9-11-21)7-6-19-4-5-19)26-18(2)14-22(15-25(26)27)30-17-23-16-28-12-13-29-23/h8-11,14-15,19,23-24H,3-5,12-13,16-17H2,1-2H3
InChIKeyDSQUDEHGRSSBRO-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.71
Rot. Bonds6

About 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one

1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one (PubChem CID 164856471) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
PubChem CID164856471
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
SMILESCCC(c1ccc(C#CC2CC2)cc1)n1c(C)cc(OCC2COCCO2)cc1=O
InChIInChI=1S/C25H29NO4/c1-3-24(21-10-8-20(9-11-21)7-6-19-4-5-19)26-18(2)14-22(15-25(26)27)30-17-23-16-28-12-13-29-23/h8-11,14-15,19,23-24H,3-5,12-13,16-17H2,1-2H3
InChIKeyDSQUDEHGRSSBRO-UHFFFAOYSA-N
XLogP3.71
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one with MolForge

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Related Compounds

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
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]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one
CID 167420565
1-[[4-(2-cyclopropylethynyl)-2-methylphenyl]methyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175823
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-[1-[5-(2-cyclopropylethynyl)-3-methyl-2-pyridinyl]ethyl]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]pyridin-2-one
CID 167175775
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-[[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
1-[1-[3-(2-cyclopropylethynyl)phenyl]ethyl]-4-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)-6-methylpyridin-2-one
CID 167420576
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane
CID 164856459

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
The IUPAC name of 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one (CID 164856471) is 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one.
What is the SMILES notation for 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
The canonical SMILES for 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one is CCC(c1ccc(C#CC2CC2)cc1)n1c(C)cc(OCC2COCCO2)cc1=O.
What is the InChIKey of 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
The InChIKey is DSQUDEHGRSSBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-3-24(21-10-8-20(9-11-21)7-6-19-4-5-19)26-18(2)14-22(15-25(26)27)30-17-23-16-28-12-13-29-23/h8-11,14-15,19,23-24H,3-5,12-13,16-17H2,1-2H3.
What are the key properties of 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one?
1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one has a molecular weight of 407.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(2-cyclopropylethynyl)phenyl]propyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one is sourced from PubChem (CID 164856471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).