3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one

C27H34N2O3 — CID 166529871

IUPAC3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
SMILESCCCc1ccc(CCc2[nH]c(OCC3CCCCO3)cc(=O)c2-c2ccn(C)c2)cc1
InChIInChI=1S/C27H34N2O3/c1-3-6-20-8-10-21(11-9-20)12-13-24-27(22-14-15-29(2)18-22)25(30)17-26(28-24)32-19-23-7-4-5-16-31-23/h8-11,14-15,17-18,23H,3-7,12-13,16,19H2,1-2H3,(H,28,30)
InChIKeyNRXCBVJBHOEAAR-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.07
Rot. Bonds9

About 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one

3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one (PubChem CID 166529871) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
PubChem CID166529871
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
SMILESCCCc1ccc(CCc2[nH]c(OCC3CCCCO3)cc(=O)c2-c2ccn(C)c2)cc1
InChIInChI=1S/C27H34N2O3/c1-3-6-20-8-10-21(11-9-20)12-13-24-27(22-14-15-29(2)18-22)25(30)17-26(28-24)32-19-23-7-4-5-16-31-23/h8-11,14-15,17-18,23H,3-7,12-13,16,19H2,1-2H3,(H,28,30)
InChIKeyNRXCBVJBHOEAAR-UHFFFAOYSA-N
XLogP5.07
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-3-pyridin-4-yl-1H-pyridin-4-one
CID 166529992
3-(2-methylphenyl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530024
methyl 2-[4-[6-[[(2R)-oxan-2-yl]methoxy]-4-oxo-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-3-yl]phenoxy]acetate
CID 166530000
3-butyl-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530053
3-(methylamino)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one
CID 166530038
2-(oxan-2-ylmethoxy)-7-(4-propylphenyl)-1H-quinolin-4-one
CID 166530031
7-hexoxy-2-(oxan-2-ylmethoxy)-1H-quinolin-4-one
CID 166529801
2-[2-(4-ethoxyphenyl)ethynyl]-6-(oxan-2-ylmethoxy)-4-oxo-1H-pyridine-3-carbonitrile
CID 176645116
6-(1,4-dioxan-2-ylmethoxy)-3-ethyl-2-[2-[4-(3-methylsulfonylpropoxy)phenyl]ethyl]-1H-pyridin-4-one
CID 166529808
1-methyl-4-(oxan-2-ylmethoxy)pyrazole
CID 116793926
3-methyl-6-(oxan-2-ylmethoxy)-4-phenylmethoxy-2-[2-(4-propylphenyl)ethyl]pyridine
CID 166529965
5,5-diethyl-3-[[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]methyl]imidazolidine-2,4-dione
CID 97253201

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
The IUPAC name of 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one (CID 166529871) is 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one.
What is the SMILES notation for 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
The canonical SMILES for 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one is CCCc1ccc(CCc2[nH]c(OCC3CCCCO3)cc(=O)c2-c2ccn(C)c2)cc1.
What is the InChIKey of 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
The InChIKey is NRXCBVJBHOEAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-3-6-20-8-10-21(11-9-20)12-13-24-27(22-14-15-29(2)18-22)25(30)17-26(28-24)32-19-23-7-4-5-16-31-23/h8-11,14-15,17-18,23H,3-7,12-13,16,19H2,1-2H3,(H,28,30).
What are the key properties of 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one?
3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one has a molecular weight of 434.58 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrol-3-yl)-6-(oxan-2-ylmethoxy)-2-[2-(4-propylphenyl)ethyl]-1H-pyridin-4-one is sourced from PubChem (CID 166529871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).