methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

C26H29NO7 — CID 99993169

IUPACmethyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
InChIInChI=1S/C26H29NO7/c1-16-13-22(29)25(26(31)27(16)12-11-17-5-7-18(28)8-6-17)21(15-24(30)34-4)20-10-9-19(32-2)14-23(20)33-3/h5-10,13-14,21,28-29H,11-12,15H2,1-4H3/t21-/m1/s1
InChIKeyRYNNZZKNMIXLEN-OAQYLSRUSA-N
MW467.52 g/mol
LogP3.52
Rot. Bonds9

About methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (PubChem CID 99993169) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
PubChem CID99993169
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O
InChIInChI=1S/C26H29NO7/c1-16-13-22(29)25(26(31)27(16)12-11-17-5-7-18(28)8-6-17)21(15-24(30)34-4)20-10-9-19(32-2)14-23(20)33-3/h5-10,13-14,21,28-29H,11-12,15H2,1-4H3/t21-/m1/s1
InChIKeyRYNNZZKNMIXLEN-OAQYLSRUSA-N
XLogP3.52
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(4-methoxynaphthalen-1-yl)propanoate
CID 99989619
methyl 3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 91637886
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
CID 99987894
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 124879960
methyl 3-(2-chloro-4-fluorophenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 91641153
methyl 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)propanoate
CID 110206094
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 124877041
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 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110208004
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]propanoate
CID 124879983
methyl 3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-3-yl)propanoate
CID 102565158
methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-2-morpholin-4-ylquinolin-3-yl)propanoate
CID 125122720

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The IUPAC name of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (CID 99993169) is methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.
What is the SMILES notation for methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The canonical SMILES for methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O.
What is the InChIKey of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The InChIKey is RYNNZZKNMIXLEN-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H29NO7/c1-16-13-22(29)25(26(31)27(16)12-11-17-5-7-18(28)8-6-17)21(15-24(30)34-4)20-10-9-19(32-2)14-23(20)33-3/h5-10,13-14,21,28-29H,11-12,15H2,1-4H3/t21-/m1/s1.
What are the key properties of methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate has a molecular weight of 467.52 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is sourced from PubChem (CID 99993169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).