1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid

C26H30N4O5 — CID 131995983

About 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid

1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid (PubChem CID 131995983) has the molecular formula C26H30N4O5 and a molecular weight of 478.55 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
• PubChem CID: 131995983
• Molecular Formula: C26H30N4O5
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.22
• IUPAC Name: 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
• SMILES: CC/C(=C\C=C(/C)N1CCc2c(C(=O)O)nn(-c3ccc(OC)cc3)c2C1=O)N1CCCCC1=O
• InChI: InChI=1S/C26H30N4O5/c1-4-18(29-15-6-5-7-22(29)31)9-8-17(2)28-16-14-21-23(26(33)34)27-30(24(21)25(28)32)19-10-12-20(35-3)13-11-19/h8-13H,4-7,14-16H2,1-3H3,(H,33,34)/b17-8+,18-9+
• InChIKey: KHXQMLBRTZJMRG-YPOGWSRFSA-N
• XLogP: 3.79
• TPSA: 104.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid (CID 131995983) is 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

The canonical SMILES for 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid is CC/C(=C\C=C(/C)N1CCc2c(C(=O)O)nn(-c3ccc(OC)cc3)c2C1=O)N1CCCCC1=O.

What is the InChIKey of 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

The InChIKey is KHXQMLBRTZJMRG-YPOGWSRFSA-N. The full InChI is InChI=1S/C26H30N4O5/c1-4-18(29-15-6-5-7-22(29)31)9-8-17(2)28-16-14-21-23(26(33)34)27-30(24(21)25(28)32)19-10-12-20(35-3)13-11-19/h8-13H,4-7,14-16H2,1-3H3,(H,33,34)/b17-8+,18-9+.

What are the key properties of 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-7-oxo-6-[(2E,4E)-5-(2-oxopiperidin-1-yl)hepta-2,4-dien-2-yl]-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 131995983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).