methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

C23H27N3O6 — CID 127253677

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
InChIInChI=1S/C23H27N3O6/c1-14-9-18(27)22(23(29)26(14)8-7-16-12-24-13-25-16)17(11-21(28)32-4)15-5-6-19(30-2)20(10-15)31-3/h5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3,(H,24,25)
InChIKeyFCHXSQLYKMXCAZ-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.54
Rot. Bonds9

About methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (PubChem CID 127253677) has the molecular formula C23H27N3O6 and a molecular weight of 441.48 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
PubChem CID127253677
Molecular FormulaC23H27N3O6
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
InChIInChI=1S/C23H27N3O6/c1-14-9-18(27)22(23(29)26(14)8-7-16-12-24-13-25-16)17(11-21(28)32-4)15-5-6-19(30-2)20(10-15)31-3/h5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3,(H,24,25)
InChIKeyFCHXSQLYKMXCAZ-UHFFFAOYSA-N
XLogP2.54
TPSA115.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 127253008
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
CID 127252591
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate
CID 127255102
methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124880023
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(1-methyl-2-oxoquinolin-3-yl)propanoate
CID 127255116
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-quinolin-4-ylpropanoate
CID 127253765
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
CID 127254461
methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate
CID 127253059
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 127253150
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 124878769
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-[(1-methylimidazol-2-yl)methoxy]phenyl]propanoate
CID 125122303
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]propanoate
CID 124877177

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (CID 127253677) is methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is COC(=O)CC(c1ccc(OC)c(OC)c1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The InChIKey is FCHXSQLYKMXCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O6/c1-14-9-18(27)22(23(29)26(14)8-7-16-12-24-13-25-16)17(11-21(28)32-4)15-5-6-19(30-2)20(10-15)31-3/h5-6,9-10,12-13,17,27H,7-8,11H2,1-4H3,(H,24,25).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate has a molecular weight of 441.48 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is sourced from PubChem (CID 127253677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).