methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

C24H19NO7 — CID 99994785

IUPACmethyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
SMILESCOC(=O)C[C@@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C24H19NO7/c1-31-13-7-8-18-12(9-13)10-17(24(30)25-18)16(11-19(26)32-2)20-21(27)14-5-3-4-6-15(14)22(28)23(20)29/h3-10,16,27H,11H2,1-2H3,(H,25,30)/t16-/m1/s1
InChIKeyIYZINKOHXDOFFD-MRXNPFEDSA-N
MW433.42 g/mol
LogP2.92
Rot. Bonds5

About methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate

methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (PubChem CID 99994785) has the molecular formula C24H19NO7 and a molecular weight of 433.42 g/mol. Its IUPAC name is methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
PubChem CID99994785
Molecular FormulaC24H19NO7
Molecular Weight433.42 g/mol
Exact Mass433.12
IUPAC Namemethyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
SMILESCOC(=O)C[C@@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc(OC)ccc2[nH]c1=O
InChIInChI=1S/C24H19NO7/c1-31-13-7-8-18-12(9-13)10-17(24(30)25-18)16(11-19(26)32-2)20-21(27)14-5-3-4-6-15(14)22(28)23(20)29/h3-10,16,27H,11H2,1-2H3,(H,25,30)/t16-/m1/s1
InChIKeyIYZINKOHXDOFFD-MRXNPFEDSA-N
XLogP2.92
TPSA122.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-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

Related Compounds

methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanoate
CID 91638048
methyl (3R)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)propanoate
CID 99994063
methyl 3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 91636507
methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 97424906
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-[4-(2-phenylethoxy)phenyl]propanoate
CID 99990609
methyl 3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 75491361
methyl (3R)-3-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 98885073
methyl (3R)-3-(4-hydroxy-6-methyl-2-oxo-1H-pyridin-3-yl)-3-(2-oxo-1H-quinolin-3-yl)propanoate
CID 95860230
methyl 3-[3-hydroxy-4-oxo-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 162992942
methyl (3R)-3-[3-hydroxy-4-oxo-6-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]pyran-2-yl]-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 100627034
N-[2-(6-methoxy-2-oxo-1H-quinolin-3-yl)ethyl]benzamide
CID 110326009
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 110324860

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate (CID 99994785) is methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is COC(=O)C[C@@H](C1=C(O)c2ccccc2C(=O)C1=O)c1cc2cc(OC)ccc2[nH]c1=O.
What is the InChIKey of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?
The InChIKey is IYZINKOHXDOFFD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H19NO7/c1-31-13-7-8-18-12(9-13)10-17(24(30)25-18)16(11-19(26)32-2)20-21(27)14-5-3-4-6-15(14)22(28)23(20)29/h3-10,16,27H,11H2,1-2H3,(H,25,30)/t16-/m1/s1.
What are the key properties of methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate?
methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate has a molecular weight of 433.42 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate is sourced from PubChem (CID 99994785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).