[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate

C24H27N4O9P — CID 71132478

About [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate (PubChem CID 71132478) has the molecular formula C24H27N4O9P and a molecular weight of 546.47 g/mol. Its IUPAC name is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate
• PubChem CID: 71132478
• Molecular Formula: C24H27N4O9P
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.15
• IUPAC Name: [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate
• SMILES: COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)OC
• InChI: InChI=1S/C24H27N4O9P/c1-34-18-13-25-22(35-2)20-19(18)17(14-28(20)15-37-38(32,33)36-3)21(29)24(31)27-11-9-26(10-12-27)23(30)16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,32,33)
• InChIKey: QEDWEKAYLIZLBN-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 149.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate (CID 71132478) is [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate is COc1cnc(OC)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)OC.

What is the InChIKey of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate?

The InChIKey is QEDWEKAYLIZLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N4O9P/c1-34-18-13-25-22(35-2)20-19(18)17(14-28(20)15-37-38(32,33)36-3)21(29)24(31)27-11-9-26(10-12-27)23(30)16-7-5-4-6-8-16/h4-8,13-14H,9-12,15H2,1-3H3,(H,32,33).

What are the key properties of [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate?

[3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate has a molecular weight of 546.47 g/mol, XLogP of 1.94, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-4,7-dimethoxypyrrolo[2,3-c]pyridin-1-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 71132478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).