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

C25H27NO8 — CID 124878769

IUPACmethyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChIInChI=1S/C25H27NO8/c1-14-10-21(30)24(25(32)26(14)9-8-15-4-6-18(27)19(28)11-15)17(13-23(31)34-3)16-5-7-22(33-2)20(29)12-16/h4-7,10-12,17,27-30H,8-9,13H2,1-3H3/t17-/m1/s1
InChIKeyMWZMAIKPZBHMDU-QGZVFWFLSA-N
MW469.49 g/mol
LogP2.93
Rot. Bonds8

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

methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate (PubChem CID 124878769) has the molecular formula C25H27NO8 and a molecular weight of 469.49 g/mol. Its IUPAC name is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
PubChem CID124878769
Molecular FormulaC25H27NO8
Molecular Weight469.49 g/mol
Exact Mass469.17
IUPAC Namemethyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
SMILESCOC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChIInChI=1S/C25H27NO8/c1-14-10-21(30)24(25(32)26(14)9-8-15-4-6-18(27)19(28)11-15)17(13-23(31)34-3)16-5-7-22(33-2)20(29)12-16/h4-7,10-12,17,27-30H,8-9,13H2,1-3H3/t17-/m1/s1
InChIKeyMWZMAIKPZBHMDU-QGZVFWFLSA-N
XLogP2.93
TPSA138.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 52.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-(2-bromophenyl)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 110208004
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
CID 99987894
methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 127253677
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 3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-methyl-2-oxo-1H-quinolin-3-yl)propanoate
CID 110208129
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 (3R)-3-(2,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 99993169
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 (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
CID 124876131
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The IUPAC name of 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) is methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate is COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.
What is the InChIKey of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
The InChIKey is MWZMAIKPZBHMDU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H27NO8/c1-14-10-21(30)24(25(32)26(14)9-8-15-4-6-18(27)19(28)11-15)17(13-23(31)34-3)16-5-7-22(33-2)20(29)12-16/h4-7,10-12,17,27-30H,8-9,13H2,1-3H3/t17-/m1/s1.
What are the key properties of methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate?
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate has a molecular weight of 469.49 g/mol, XLogP of 2.93, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate is sourced from PubChem (CID 124878769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).