(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

C67H66N10O14S — CID 90727894

About (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

(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 (PubChem CID 90727894) has the molecular formula C67H66N10O14S and a molecular weight of 1267.39 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 90727894
• Molecular Formula: C67H66N10O14S
• Molecular Weight: 1267.39 g/mol
• Exact Mass: 1266.45
• IUPAC Name: (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
• SMILES: CN(C)c1ccc(/C=C/C=c2\c(N(C)C)c3c(n(-c4cc(COO)cc(C(=O)O)c4)c2=O)=NN(c2ccc4cc(COO)ccc4c2)C3=O)c(N(C)C)c1.CSc1c2c(n(CCOO)c(=O)/c1=C/C=C/c1ccc(N)cc1-c1ccccc1)=NN(/C=C\COO)C2=O
• InChI: InChI=1S/C40H40N6O8.C27H26N4O6S/c1-42(2)30-14-12-26(34(21-30)43(3)4)8-7-9-33-36(44(5)6)35-37(45(38(33)47)32-18-25(23-54-52)17-29(20-32)40(49)50)41-46(39(35)48)31-15-13-27-16-24(22-53-51)10-11-28(27)19-31;1-38-24-21(10-5-9-19-11-12-20(28)17-22(19)18-7-3-2-4-8-18)26(32)30(14-16-37-35)25-23(24)27(33)31(29-25)13-6-15-36-34/h7-21,51-52H,22-23H2,1-6H3,(H,49,50);2-13,17,34-35H,14-16,28H2,1H3/b8-7+,33-9+;9-5+,13-6-,21-10+
• InChIKey: GXNINNHSGOMBNU-YXVKCHKDSA-N
• XLogP: 7.35
• TPSA: 300.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 22
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1267.39
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CN(C)c1ccc(/C=C/C=c2\c(N(C)C)c3c(n(-c4cc(COO)cc(C(=O)O)c4)c2=O)=NN(c2ccc4cc(COO)ccc4c2)C3=O)c(N(C)C)c1.CSc1c2c(n(CCOO)c(=O)/c1=C/C=C/c1ccc(N)cc1-c1ccccc1)=NN(/C=C\COO)C2=O.

What is the InChIKey of (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?

The InChIKey is GXNINNHSGOMBNU-YXVKCHKDSA-N. The full InChI is InChI=1S/C40H40N6O8.C27H26N4O6S/c1-42(2)30-14-12-26(34(21-30)43(3)4)8-7-9-33-36(44(5)6)35-37(45(38(33)47)32-18-25(23-54-52)17-29(20-32)40(49)50)41-46(39(35)48)31-15-13-27-16-24(22-53-51)10-11-28(27)19-31;1-38-24-21(10-5-9-19-11-12-20(28)17-22(19)18-7-3-2-4-8-18)26(32)30(14-16-37-35)25-23(24)27(33)31(29-25)13-6-15-36-34/h7-21,51-52H,22-23H2,1-6H3,(H,49,50);2-13,17,34-35H,14-16,28H2,1H3/b8-7+,33-9+;9-5+,13-6-,21-10+.

What are the key properties of (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?

(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 has a molecular weight of 1267.39 g/mol, XLogP of 7.35, 22 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 90727894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).