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

C30H30N2O6 — CID 102565158

IUPACmethyl 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
SMILESCOC(=O)CC(c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C30H30N2O6/c1-18-15-25(34)27(30(37)31(18)14-12-19-8-10-22(33)11-9-19)23(17-26(35)38-2)24-16-21-6-3-5-20-7-4-13-32(28(20)21)29(24)36/h3,5-6,8-11,15-16,23,33-34H,4,7,12-14,17H2,1-2H3
InChIKeyJUMVIHBUWPRUBB-UHFFFAOYSA-N
MW514.58 g/mol
LogP3.77
Rot. Bonds7

About 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

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 (PubChem CID 102565158) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID102565158
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Namemethyl 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
SMILESCOC(=O)CC(c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2cccc3c2n(c1=O)CCC3
InChIInChI=1S/C30H30N2O6/c1-18-15-25(34)27(30(37)31(18)14-12-19-8-10-22(33)11-9-19)23(17-26(35)38-2)24-16-21-6-3-5-20-7-4-13-32(28(20)21)29(24)36/h3,5-6,8-11,15-16,23,33-34H,4,7,12-14,17H2,1-2H3
InChIKeyJUMVIHBUWPRUBB-UHFFFAOYSA-N
XLogP3.77
TPSA110.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC(c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O)c1cc2cccc3c2n(c1=O)CCC3.
What is the InChIKey of 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?
The InChIKey is JUMVIHBUWPRUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-18-15-25(34)27(30(37)31(18)14-12-19-8-10-22(33)11-9-19)23(17-26(35)38-2)24-16-21-6-3-5-20-7-4-13-32(28(20)21)29(24)36/h3,5-6,8-11,15-16,23,33-34H,4,7,12-14,17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 514.58 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102565158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).