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

C28H28N2O7 — CID 110208129

IUPACmethyl 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
SMILESCOC(=O)CC(c1cc2cc(C)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChIInChI=1S/C28H28N2O7/c1-15-4-6-21-18(10-15)13-20(27(35)29-21)19(14-25(34)37-3)26-24(33)11-16(2)30(28(26)36)9-8-17-5-7-22(31)23(32)12-17/h4-7,10-13,19,31-33H,8-9,14H2,1-3H3,(H,29,35)
InChIKeyGPCVSPZJDHGZBE-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.36
Rot. Bonds7

About 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

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 (PubChem CID 110208129) has the molecular formula C28H28N2O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID110208129
Molecular FormulaC28H28N2O7
Molecular Weight504.54 g/mol
Exact Mass504.19
IUPAC Namemethyl 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
SMILESCOC(=O)CC(c1cc2cc(C)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChIInChI=1S/C28H28N2O7/c1-15-4-6-21-18(10-15)13-20(27(35)29-21)19(14-25(34)37-3)26-24(33)11-16(2)30(28(26)36)9-8-17-5-7-22(31)23(32)12-17/h4-7,10-13,19,31-33H,8-9,14H2,1-3H3,(H,29,35)
InChIKeyGPCVSPZJDHGZBE-UHFFFAOYSA-N
XLogP3.36
TPSA141.85 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC(c1cc2cc(C)ccc2[nH]c1=O)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.
What is the InChIKey of 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?
The InChIKey is GPCVSPZJDHGZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7/c1-15-4-6-21-18(10-15)13-20(27(35)29-21)19(14-25(34)37-3)26-24(33)11-16(2)30(28(26)36)9-8-17-5-7-22(31)23(32)12-17/h4-7,10-13,19,31-33H,8-9,14H2,1-3H3,(H,29,35).
What are the key properties of 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?
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 has a molecular weight of 504.54 g/mol, XLogP of 3.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110208129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).