6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide

C25H25N5O16 — CID 136650855

About 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide

6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide (PubChem CID 136650855) has the molecular formula C25H25N5O16 and a molecular weight of 651.49 g/mol. Its IUPAC name is 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide
• PubChem CID: 136650855
• Molecular Formula: C25H25N5O16
• Molecular Weight: 651.49 g/mol
• Exact Mass: 651.13
• IUPAC Name: 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide
• SMILES: COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2c(O)c(O)c(N4C(=O)CC(O)(O)C(O)(O)C4(O)O)c(O)c2O)CC3(O)O)cc1
• InChI: InChI=1S/C25H25N5O16/c1-46-9-4-2-8(3-5-9)30-13-11(12(27-30)20(26)36)22(38,39)7-28(21(13)37)14-16(32)18(34)15(19(35)17(14)33)29-10(31)6-23(40,41)24(42,43)25(29,44)45/h2-5,32-35,38-45H,6-7H2,1H3,(H2,26,36)
• InChIKey: LIVPEJLRLWHCFC-UHFFFAOYSA-N
• XLogP: -4.66
• TPSA: 353.52 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	651.49
LogP ≤ 5	-4.66
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide?

The IUPAC name of 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide (CID 136650855) is 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide.

What is the SMILES notation for 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide?

The canonical SMILES for 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide is COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2c(O)c(O)c(N4C(=O)CC(O)(O)C(O)(O)C4(O)O)c(O)c2O)CC3(O)O)cc1.

What is the InChIKey of 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide?

The InChIKey is LIVPEJLRLWHCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O16/c1-46-9-4-2-8(3-5-9)30-13-11(12(27-30)20(26)36)22(38,39)7-28(21(13)37)14-16(32)18(34)15(19(35)17(14)33)29-10(31)6-23(40,41)24(42,43)25(29,44)45/h2-5,32-35,38-45H,6-7H2,1H3,(H2,26,36).

What are the key properties of 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide?

6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide has a molecular weight of 651.49 g/mol, XLogP of -4.66, 5 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,2,3,3,4,4-hexahydroxy-6-oxopiperidin-1-yl)-2,3,5,6-tetrahydroxyphenyl]-4,4-dihydroxy-1-(4-methoxyphenyl)-7-oxo-5H-pyrazolo[5,4-c]pyridine-3-carboxamide is sourced from PubChem (CID 136650855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).