methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate

About methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate

methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate (PubChem CID 124917508) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate.

Molecular Properties

Compound Name	methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
PubChem CID	124917508
Molecular Formula	C28H26N2O9
Molecular Weight	534.52 g/mol
Exact Mass	534.16
IUPAC Name	methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
SMILES	COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O
InChI	InChI=1S/C28H26N2O9/c1-14-7-22(33)26(28(36)30(14)6-5-15-3-4-20(31)21(32)8-15)17(11-25(34)37-2)18-9-16-10-23-24(39-13-38-23)12-19(16)29-27(18)35/h3-4,7-10,12,17,31-33H,5-6,11,13H2,1-2H3,(H,29,35)/t17-/m0/s1
InChIKey	BKCUXKAHHFMLPU-KRWDZBQOSA-N
XLogP	2.78
TPSA	160.31 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	7
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?

The IUPAC name of methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate (CID 124917508) is methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate.

What is the SMILES notation for methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?

The canonical SMILES for methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate is COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O.

What is the InChIKey of methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?

The InChIKey is BKCUXKAHHFMLPU-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-14-7-22(33)26(28(36)30(14)6-5-15-3-4-20(31)21(32)8-15)17(11-25(34)37-2)18-9-16-10-23-24(39-13-38-23)12-19(16)29-27(18)35/h3-4,7-10,12,17,31-33H,5-6,11,13H2,1-2H3,(H,29,35)/t17-/m0/s1.

What are the key properties of methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate?

methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate has a molecular weight of 534.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate is sourced from PubChem (CID 124917508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).