(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione

C36H31N5O6 — CID 59956083

IUPAC(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione
SMILESCN(C)c1ccc(/C=C/C=c2/c(-c3ccccn3)c3c(n(-c4ccc(COO)cc4)c2=O)=NN(c2ccccc2COO)C3=O)cc1
InChIInChI=1S/C36H31N5O6/c1-39(2)27-17-13-24(14-18-27)8-7-10-29-32(30-11-5-6-21-37-30)33-34(40(35(29)42)28-19-15-25(16-20-28)22-46-44)38-41(36(33)43)31-12-4-3-9-26(31)23-47-45/h3-21,44-45H,22-23H2,1-2H3/b8-7+,29-10-
InChIKeyVUXCWPRVPWWVRV-BZTJCEMQSA-N
MW629.67 g/mol
LogP4.63
Rot. Bonds10

About (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione

(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione (PubChem CID 59956083) has the molecular formula C36H31N5O6 and a molecular weight of 629.67 g/mol. Its IUPAC name is (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione.

Molecular Properties

Compound Name(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione
PubChem CID59956083
Molecular FormulaC36H31N5O6
Molecular Weight629.67 g/mol
Exact Mass629.23
IUPAC Name(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione
SMILESCN(C)c1ccc(/C=C/C=c2/c(-c3ccccn3)c3c(n(-c4ccc(COO)cc4)c2=O)=NN(c2ccccc2COO)C3=O)cc1
InChIInChI=1S/C36H31N5O6/c1-39(2)27-17-13-24(14-18-27)8-7-10-29-32(30-11-5-6-21-37-30)33-34(40(35(29)42)28-19-15-25(16-20-28)22-46-44)38-41(36(33)43)31-12-4-3-9-26(31)23-47-45/h3-21,44-45H,22-23H2,1-2H3/b8-7+,29-10-
InChIKeyVUXCWPRVPWWVRV-BZTJCEMQSA-N
XLogP4.63
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.67
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]-2-[4-(hydroperoxymethyl)phenyl]-7-[5-(hydroperoxymethyl)-2-pyridinyl]-4-phenylpyrazolo[3,4-b]pyridine-3,6-dione
CID 59956120
5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid
CID 59922838
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
2-[4-[(1E,3E,5Z)-5-[7-(2-hydroxyethyl)-4-methyl-3,6-dioxo-2-phenylpyrazolo[3,4-b]pyridin-5-ylidene]penta-1,3-dienyl]-N-methylanilino]acetic acid
CID 23523647
4-[(E)-2-[2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]-N,N-dimethylaniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 156734947
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
(5Z)-5-[(E)-3-(4-amino-2-phenylphenyl)prop-2-enylidene]-7-(2-hydroperoxyethyl)-2-[(Z)-3-hydroperoxyprop-1-enyl]-4-methylsulfanylpyrazolo[3,4-b]pyridine-3,6-dione;3-[(5E)-5-[(E)-3-[2,4-bis(dimethylamino)phenyl]prop-2-enylidene]-4-(dimethylamino)-2-[6-(hydroperoxymethyl)naphthalen-2-yl]-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]-5-(hydroperoxymethyl)benzoic acid
CID 90727894
4-[(5Z)-2-(4-carboxyphenyl)-5-[(E)-3-(1-ethyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 22900572
ethyl (3Z)-3-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-oxoindole-1-carboxylate
CID 122182261
4-[(5E)-2-(4-carboxyphenyl)-5-[[4-(dimethylamino)-2-methylphenyl]methylidene]-4-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-7-yl]benzoic acid
CID 23523676
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 89147270

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione?
The IUPAC name of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione (CID 59956083) is (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione.
What is the SMILES notation for (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione?
The canonical SMILES for (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione is CN(C)c1ccc(/C=C/C=c2/c(-c3ccccn3)c3c(n(-c4ccc(COO)cc4)c2=O)=NN(c2ccccc2COO)C3=O)cc1.
What is the InChIKey of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione?
The InChIKey is VUXCWPRVPWWVRV-BZTJCEMQSA-N. The full InChI is InChI=1S/C36H31N5O6/c1-39(2)27-17-13-24(14-18-27)8-7-10-29-32(30-11-5-6-21-37-30)33-34(40(35(29)42)28-19-15-25(16-20-28)22-46-44)38-41(36(33)43)31-12-4-3-9-26(31)23-47-45/h3-21,44-45H,22-23H2,1-2H3/b8-7+,29-10-.
What are the key properties of (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione?
(5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione has a molecular weight of 629.67 g/mol, XLogP of 4.63, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-2-[2-(hydroperoxymethyl)phenyl]-7-[4-(hydroperoxymethyl)phenyl]-4-pyridin-2-ylpyrazolo[3,4-b]pyridine-3,6-dione is sourced from PubChem (CID 59956083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).