3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid

C28H28N6O6 — CID 67478551

About 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid

3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid (PubChem CID 67478551) has the molecular formula C28H28N6O6 and a molecular weight of 544.57 g/mol. Its IUPAC name is 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid
• PubChem CID: 67478551
• Molecular Formula: C28H28N6O6
• Molecular Weight: 544.57 g/mol
• Exact Mass: 544.21
• IUPAC Name: 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid
• SMILES: COc1cnc(-n2ccc(CCC(=O)O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12
• InChI: InChI=1S/C28H28N6O6/c1-17-16-32(12-13-33(17)27(38)18-6-4-3-5-7-18)28(39)25(37)20-14-29-24-23(20)21(40-2)15-30-26(24)34-11-10-19(31-34)8-9-22(35)36/h3-7,10-11,14-15,17,29H,8-9,12-13,16H2,1-2H3,(H,35,36)
• InChIKey: WAXYRHQXZLZFGD-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 150.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.57
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid?

The IUPAC name of 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid (CID 67478551) is 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid.

What is the SMILES notation for 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid?

The canonical SMILES for 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid is COc1cnc(-n2ccc(CCC(=O)O)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C(C)C3)c12.

What is the InChIKey of 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid?

The InChIKey is WAXYRHQXZLZFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O6/c1-17-16-32(12-13-33(17)27(38)18-6-4-3-5-7-18)28(39)25(37)20-14-29-24-23(20)21(40-2)15-30-26(24)34-11-10-19(31-34)8-9-22(35)36/h3-7,10-11,14-15,17,29H,8-9,12-13,16H2,1-2H3,(H,35,36).

What are the key properties of 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid?

3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid has a molecular weight of 544.57 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[3-[2-(4-benzoyl-3-methylpiperazin-1-yl)-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]pyrazol-3-yl]propanoic acid is sourced from PubChem (CID 67478551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).