acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one

C25H25N3O2 — CID 164856524

IUPACacetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
SMILESC#C.[H]/N=C/C=C\C(COc1cc(C)n(Cc2ccc(C#CC3CC3)cc2)c(=O)c1)=N/[H]
InChIInChI=1S/C23H23N3O2.C2H2/c1-17-13-22(28-16-21(25)3-2-12-24)14-23(27)26(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18;1-2/h2-3,8-14,18,24-25H,4-5,15-16H2,1H3;1-2H/b3-2-,24-12+,25-21+;
InChIKeyRPNMPLGSQCORIU-BKVNSJJSSA-N
MW399.49 g/mol
LogP3.82
Rot. Bonds7

About acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one

acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one (PubChem CID 164856524) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one.

Molecular Properties

Compound Nameacetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
PubChem CID164856524
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Nameacetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one
SMILESC#C.[H]/N=C/C=C\C(COc1cc(C)n(Cc2ccc(C#CC3CC3)cc2)c(=O)c1)=N/[H]
InChIInChI=1S/C23H23N3O2.C2H2/c1-17-13-22(28-16-21(25)3-2-12-24)14-23(27)26(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18;1-2/h2-3,8-14,18,24-25H,4-5,15-16H2,1H3;1-2H/b3-2-,24-12+,25-21+;
InChIKeyRPNMPLGSQCORIU-BKVNSJJSSA-N
XLogP3.82
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-oxo-4-pyridinyl]oxy]acetaldehyde
CID 170763199
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-6-methyl-4-(oxan-3-ylmethoxy)pyridin-2-one
CID 164856468
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
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-5,6-dimethyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 170763366
1-[[6-(2-cyclopropylethynyl)-3-pyridinyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one;ethane
CID 164856016
3-[[4-(2-cyclopropylethynyl)phenyl]methyl]-2-methyl-6-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrimidin-4-one;ethane;methanethiol
CID 170763312
acetylene;1-[[4-[3-(3,3-dimethylazetidin-1-yl)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856211
1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-(1,4-dioxan-2-ylmethoxy)-6-methylpyrimidin-2-one
CID 164856021
1-[[4-[3-(benzylamino)prop-1-ynyl]phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
CID 164856141
4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856063
2-[[1-[(1S)-1-[4-(2-cyclopropylethynyl)phenyl]-2,2,2-trifluoroethyl]-2-methyl-6-oxo-4-pyridinyl]oxy]-N,N-dimethylacetamide
CID 170763318
ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
CID 164856062

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one?
The IUPAC name of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one (CID 164856524) is acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one.
What is the SMILES notation for acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one?
The canonical SMILES for acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one is C#C.[H]/N=C/C=C\C(COc1cc(C)n(Cc2ccc(C#CC3CC3)cc2)c(=O)c1)=N/[H].
What is the InChIKey of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one?
The InChIKey is RPNMPLGSQCORIU-BKVNSJJSSA-N. The full InChI is InChI=1S/C23H23N3O2.C2H2/c1-17-13-22(28-16-21(25)3-2-12-24)14-23(27)26(17)15-20-10-8-19(9-11-20)7-6-18-4-5-18;1-2/h2-3,8-14,18,24-25H,4-5,15-16H2,1H3;1-2H/b3-2-,24-12+,25-21+;.
What are the key properties of acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one?
acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[[4-(2-cyclopropylethynyl)phenyl]methyl]-4-[(Z)-2,5-diiminopent-3-enoxy]-6-methylpyridin-2-one is sourced from PubChem (CID 164856524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).