7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one

C42H40N2O8 — CID 146335227

IUPAC7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one
SMILESCOc1c(OCC2CCCN(c3ccc(-c4cc(=O)c5ccc(O)c(O)c5o4)cc3)C2)ccc2c(=O)cc(-c3ccc(N4CCCCC4)cc3)oc12
InChIInChI=1S/C42H40N2O8/c1-49-42-36(18-16-32-35(47)23-38(52-41(32)42)28-7-11-29(12-8-28)43-19-3-2-4-20-43)50-25-26-6-5-21-44(24-26)30-13-9-27(10-14-30)37-22-34(46)31-15-17-33(45)39(48)40(31)51-37/h7-18,22-23,26,45,48H,2-6,19-21,24-25H2,1H3
InChIKeyRFJCSEXYWSNYNS-UHFFFAOYSA-N
MW700.79 g/mol
LogP7.94
Rot. Bonds8

About 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one

7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one (PubChem CID 146335227) has the molecular formula C42H40N2O8 and a molecular weight of 700.79 g/mol. Its IUPAC name is 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one
PubChem CID146335227
Molecular FormulaC42H40N2O8
Molecular Weight700.79 g/mol
Exact Mass700.28
IUPAC Name7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one
SMILESCOc1c(OCC2CCCN(c3ccc(-c4cc(=O)c5ccc(O)c(O)c5o4)cc3)C2)ccc2c(=O)cc(-c3ccc(N4CCCCC4)cc3)oc12
InChIInChI=1S/C42H40N2O8/c1-49-42-36(18-16-32-35(47)23-38(52-41(32)42)28-7-11-29(12-8-28)43-19-3-2-4-20-43)50-25-26-6-5-21-44(24-26)30-13-9-27(10-14-30)37-22-34(46)31-15-17-33(45)39(48)40(31)51-37/h7-18,22-23,26,45,48H,2-6,19-21,24-25H2,1H3
InChIKeyRFJCSEXYWSNYNS-UHFFFAOYSA-N
XLogP7.94
TPSA125.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.79
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one with MolForge

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Related Compounds

3-deuterio-8-hydroxy-7-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 153398880
5-hydroxy-8-(3-hydroxypiperidin-1-yl)-7-methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155301448
7-hydroxy-8-methoxy-2-[4-[methyl(2-piperidin-1-ylethyl)amino]phenyl]chromen-4-one
CID 164861295
4-hydroxy-8-methyl-7-[(1-methylpiperidin-3-yl)methoxy]chromen-2-one
CID 54718831
7,8-dihydroxy-2-phenylchromen-4-one
CID 1880
8-cyclopentyloxy-5,7-dihydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]chromen-4-one
CID 155560694
3,5,7-trihydroxy-8-methoxy-2-(4-piperidin-1-ylphenyl)chromen-4-one
CID 165142376
7,8-dihydroxy-2-[4-[methyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]phenyl]chromen-4-one
CID 164861250
7-hydroxy-8-methoxy-2-(1-methylpyrazol-4-yl)chromen-4-one
CID 178046062
2-[4-(dimethylamino)phenyl]-7,8-dimethoxychromen-4-one;hydrobromide
CID 66521679
bis(dihydroxy(oxo)phosphanium);7,8-dihydroxy-2-phenylchromen-4-one
CID 175725603
2-(3-ethoxy-4-hydroxyphenyl)-7-hydroxy-8-methylchromen-4-one
CID 70071664

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one?
The IUPAC name of 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one (CID 146335227) is 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one?
The canonical SMILES for 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one is COc1c(OCC2CCCN(c3ccc(-c4cc(=O)c5ccc(O)c(O)c5o4)cc3)C2)ccc2c(=O)cc(-c3ccc(N4CCCCC4)cc3)oc12.
What is the InChIKey of 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one?
The InChIKey is RFJCSEXYWSNYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O8/c1-49-42-36(18-16-32-35(47)23-38(52-41(32)42)28-7-11-29(12-8-28)43-19-3-2-4-20-43)50-25-26-6-5-21-44(24-26)30-13-9-27(10-14-30)37-22-34(46)31-15-17-33(45)39(48)40(31)51-37/h7-18,22-23,26,45,48H,2-6,19-21,24-25H2,1H3.
What are the key properties of 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one?
7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one has a molecular weight of 700.79 g/mol, XLogP of 7.94, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-2-[4-[3-[[8-methoxy-4-oxo-2-(4-piperidin-1-ylphenyl)chromen-7-yl]oxymethyl]piperidin-1-yl]phenyl]chromen-4-one is sourced from PubChem (CID 146335227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).