1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one

C25H29NO3 — CID 167420565

IUPAC1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one
SMILESCc1cc(OC[C@@H]2CCCOC2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C25H29NO3/c1-18-14-24(29-17-22-4-3-13-28-16-22)15-25(27)26(18)19(2)23-11-9-21(10-12-23)8-7-20-5-6-20/h9-12,14-15,19-20,22H,3-6,13,16-17H2,1-2H3/t19-,22-/m1/s1
InChIKeyCFUCEKLEXXXTLZ-DENIHFKCSA-N
MW391.51 g/mol
LogP4.33
Rot. Bonds5

About 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one

1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one (PubChem CID 167420565) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one.

Molecular Properties

Compound Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one
PubChem CID167420565
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one
SMILESCc1cc(OC[C@@H]2CCCOC2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1
InChIInChI=1S/C25H29NO3/c1-18-14-24(29-17-22-4-3-13-28-16-22)15-25(27)26(18)19(2)23-11-9-21(10-12-23)8-7-20-5-6-20/h9-12,14-15,19-20,22H,3-6,13,16-17H2,1-2H3/t19-,22-/m1/s1
InChIKeyCFUCEKLEXXXTLZ-DENIHFKCSA-N
XLogP4.33
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.33
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]-4-[[(2S)-1,4-dioxan-2-yl]methoxy]-6-methylpyridin-2-one
CID 164856070
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-(pyrimidin-4-ylmethoxy)pyridin-2-one;propane
CID 164856459
1-[(1S)-1-[4-[3-[benzyl(methyl)amino]prop-1-ynyl]phenyl]ethyl]-4-(cyclohexylmethoxy)-6-methylpyridin-2-one
CID 164856085
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-[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-[1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
CID 175990353
1-[[1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylmethanesulfonamide
CID 174307353
2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763318
1-[3-(2-cyclopropylethynyl)phenyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyridin-2-one
CID 164856136
1-[(1R)-1-[4-(2-cyclopropylethynyl)-3-fluorophenyl]ethyl]-4-[2-(dimethylamino)-3,3,3-trifluoropropoxy]-6-methylpyridin-2-one
CID 170763453
4-(2-cyclopropylethynyl)-6-methyl-1-[(1R)-1-pyridin-3-ylethyl]pyridin-2-one
CID 174306167

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one?
The IUPAC name of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one (CID 167420565) is 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one.
What is the SMILES notation for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one?
The canonical SMILES for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one is Cc1cc(OC[C@@H]2CCCOC2)cc(=O)n1[C@H](C)c1ccc(C#CC2CC2)cc1.
What is the InChIKey of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one?
The InChIKey is CFUCEKLEXXXTLZ-DENIHFKCSA-N. The full InChI is InChI=1S/C25H29NO3/c1-18-14-24(29-17-22-4-3-13-28-16-22)15-25(27)26(18)19(2)23-11-9-21(10-12-23)8-7-20-5-6-20/h9-12,14-15,19-20,22H,3-6,13,16-17H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one?
1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one has a molecular weight of 391.51 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[4-(2-cyclopropylethynyl)phenyl]ethyl]-6-methyl-4-[[(3R)-oxan-3-yl]methoxy]pyridin-2-one is sourced from PubChem (CID 167420565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).