(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

C40H35N5O6 — CID 59956120

IUPAC(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
SMILESCN(C)c1ccc(/C=C/C=C/C=C\C=c2\c(-c3ccccc3)c3c(n(-c4ccc(COO)cn4)c2=O)=NN(c2ccc(COO)cc2)C3=O)cc1
InChIInChI=1S/C40H35N5O6/c1-43(2)32-20-15-28(16-21-32)11-7-4-3-5-10-14-34-36(31-12-8-6-9-13-31)37-38(44(39(34)46)35-24-19-30(25-41-35)27-51-49)42-45(40(37)47)33-22-17-29(18-23-33)26-50-48/h3-25,48-49H,26-27H2,1-2H3/b4-3+,10-5-,11-7+,34-14-
InChIKeyXNUUQCAZXHGXBJ-XKDKUOOVSA-N
MW681.75 g/mol
LogP5.75
Rot. Bonds12

About (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

(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 (PubChem CID 59956120) has the molecular formula C40H35N5O6 and a molecular weight of 681.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59956120
Molecular FormulaC40H35N5O6
Molecular Weight681.75 g/mol
Exact Mass681.26
IUPAC Name(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
SMILESCN(C)c1ccc(/C=C/C=C/C=C\C=c2\c(-c3ccccc3)c3c(n(-c4ccc(COO)cn4)c2=O)=NN(c2ccc(COO)cc2)C3=O)cc1
InChIInChI=1S/C40H35N5O6/c1-43(2)32-20-15-28(16-21-32)11-7-4-3-5-10-14-34-36(31-12-8-6-9-13-31)37-38(44(39(34)46)35-24-19-30(25-41-35)27-51-49)42-45(40(37)47)33-22-17-29(18-23-33)26-50-48/h3-25,48-49H,26-27H2,1-2H3/b4-3+,10-5-,11-7+,34-14-
InChIKeyXNUUQCAZXHGXBJ-XKDKUOOVSA-N
XLogP5.75
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 55.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59965311
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
(4E)-5-acetyl-2-[4-(hydroperoxymethyl)phenyl]-4-[(E)-3-(4-methylphenyl)prop-2-enylidene]pyrazol-3-one
CID 59038820
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
4-[3-acetyl-4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxopyrazol-1-yl]benzoic acid
CID 59107558
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
(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-[(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
4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
CID 23523670
methyl 2-[(4E)-4-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-1-phenylpyrazol-3-yl]acetate
CID 6377871

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)c1ccc(/C=C/C=C/C=C\C=c2\c(-c3ccccc3)c3c(n(-c4ccc(COO)cn4)c2=O)=NN(c2ccc(COO)cc2)C3=O)cc1.
What is the InChIKey of (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?
The InChIKey is XNUUQCAZXHGXBJ-XKDKUOOVSA-N. The full InChI is InChI=1S/C40H35N5O6/c1-43(2)32-20-15-28(16-21-32)11-7-4-3-5-10-14-34-36(31-12-8-6-9-13-31)37-38(44(39(34)46)35-24-19-30(25-41-35)27-51-49)42-45(40(37)47)33-22-17-29(18-23-33)26-50-48/h3-25,48-49H,26-27H2,1-2H3/b4-3+,10-5-,11-7+,34-14-.
What are the key properties of (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?
(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 has a molecular weight of 681.75 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59956120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).