3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde

C44H40N8O8 — CID 161289357

About 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde (PubChem CID 161289357) has the molecular formula C44H40N8O8 and a molecular weight of 808.85 g/mol. Its IUPAC name is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde.

Molecular Properties

• Compound Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
• PubChem CID: 161289357
• Molecular Formula: C44H40N8O8
• Molecular Weight: 808.85 g/mol
• Exact Mass: 808.30
• IUPAC Name: 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
• SMILES: C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C=O)ccnc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C=O)ccnc12
• InChI: InChI=1S/2C22H20N4O4/c2*1-14-12-25(21(29)15-5-3-2-4-6-15)9-10-26(14)22(30)20(28)17-11-24-18-16(13-27)7-8-23-19(17)18/h2*2-8,11,13-14,24H,9-10,12H2,1H3/t2*14-/m11/s1
• InChIKey: VGDKGEGHZZQAST-RPERETBRSA-N
• XLogP: 3.86
• TPSA: 206.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	808.85
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde?

The IUPAC name of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde (CID 161289357) is 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde.

What is the SMILES notation for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde?

The canonical SMILES for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C=O)ccnc12.C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(C=O)ccnc12.

What is the InChIKey of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde?

The InChIKey is VGDKGEGHZZQAST-RPERETBRSA-N. The full InChI is InChI=1S/2C22H20N4O4/c2*1-14-12-25(21(29)15-5-3-2-4-6-15)9-10-26(14)22(30)20(28)17-11-24-18-16(13-27)7-8-23-19(17)18/h2*2-8,11,13-14,24H,9-10,12H2,1H3/t2*14-/m11/s1.

What are the key properties of 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde?

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde has a molecular weight of 808.85 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde is sourced from PubChem (CID 161289357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).