methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate

C32H26N2O8 — CID 102564510

IUPACmethyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate
SMILESCOC(=O)CC(C1=C(O)C(=O)C(C(CC(=O)OC)c2ccnc3ccccc23)=C(O)C1=O)c1ccnc2ccccc12
InChIInChI=1S/C32H26N2O8/c1-41-25(35)15-21(17-11-13-33-23-9-5-3-7-19(17)23)27-29(37)31(39)28(32(40)30(27)38)22(16-26(36)42-2)18-12-14-34-24-10-6-4-8-20(18)24/h3-14,21-22,37,40H,15-16H2,1-2H3
InChIKeyUMPQYZBNWXZNRS-UHFFFAOYSA-N
MW566.57 g/mol
LogP4.55
Rot. Bonds8

About methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate

methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate (PubChem CID 102564510) has the molecular formula C32H26N2O8 and a molecular weight of 566.57 g/mol. Its IUPAC name is methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate
PubChem CID102564510
Molecular FormulaC32H26N2O8
Molecular Weight566.57 g/mol
Exact Mass566.17
IUPAC Namemethyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate
SMILESCOC(=O)CC(C1=C(O)C(=O)C(C(CC(=O)OC)c2ccnc3ccccc23)=C(O)C1=O)c1ccnc2ccccc12
InChIInChI=1S/C32H26N2O8/c1-41-25(35)15-21(17-11-13-33-23-9-5-3-7-19(17)23)27-29(37)31(39)28(32(40)30(27)38)22(16-26(36)42-2)18-12-14-34-24-10-6-4-8-20(18)24/h3-14,21-22,37,40H,15-16H2,1-2H3
InChIKeyUMPQYZBNWXZNRS-UHFFFAOYSA-N
XLogP4.55
TPSA152.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.57
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-pyridin-4-ylpropyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-pyridin-4-ylpropanoate
CID 99998573
methyl (3R)-3-[2,5-dihydroxy-4-[(1R)-3-methoxy-3-oxo-1-(2,4,5-trimethoxyphenyl)propyl]-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-(2,4,5-trimethoxyphenyl)propanoate
CID 99999484
methyl (2S)-2-amino-2-quinolin-4-ylacetate;hydrochloride
CID 171217015
3-acetamido-3-quinolin-4-ylpropanoic acid
CID 63868077
2-quinolin-4-ylpropanoic acid
CID 127018626
methyl 2-quinolin-4-yloxyacetate
CID 151479480
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-quinolin-4-ylpropanoate
CID 127253765
N-[(1S)-1-quinolin-4-ylethyl]acetamide
CID 101472715
3-quinolin-4-ylpentan-2-one
CID 63196425
3-methoxy-3-oxo-2-(quinolin-4-ylmethyl)propanoic acid
CID 103973243
methyl 3-(3-chloro-4-hydroxyphenyl)-3-[4-[1-(3-chloro-4-hydroxyphenyl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564538
3-methoxy-4-(quinoline-4-carbonylamino)butanoic acid
CID 103152989

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate?
The IUPAC name of methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate (CID 102564510) is methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate.
What is the SMILES notation for methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate?
The canonical SMILES for methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate is COC(=O)CC(C1=C(O)C(=O)C(C(CC(=O)OC)c2ccnc3ccccc23)=C(O)C1=O)c1ccnc2ccccc12.
What is the InChIKey of methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate?
The InChIKey is UMPQYZBNWXZNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N2O8/c1-41-25(35)15-21(17-11-13-33-23-9-5-3-7-19(17)23)27-29(37)31(39)28(32(40)30(27)38)22(16-26(36)42-2)18-12-14-34-24-10-6-4-8-20(18)24/h3-14,21-22,37,40H,15-16H2,1-2H3.
What are the key properties of methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate?
methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate has a molecular weight of 566.57 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,5-dihydroxy-4-(3-methoxy-3-oxo-1-quinolin-4-ylpropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-quinolin-4-ylpropanoate is sourced from PubChem (CID 102564510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).