1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C26H25N5O4 — CID 67478525

About 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 67478525) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 67478525
• Molecular Formula: C26H25N5O4
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.19
• IUPAC Name: 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1noc(C)c1-c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12
• InChI: InChI=1S/C26H25N5O4/c1-15-14-30(25(33)18-7-5-4-6-8-18)11-12-31(15)26(34)24(32)20-13-28-22-19(9-10-27-23(20)22)21-16(2)29-35-17(21)3/h4-10,13,15,28H,11-12,14H2,1-3H3
• InChIKey: WPAUOGLPADBHFO-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 112.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 67478525) is 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1noc(C)c1-c1ccnc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c[nH]c12.

What is the InChIKey of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is WPAUOGLPADBHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-15-14-30(25(33)18-7-5-4-6-8-18)11-12-31(15)26(34)24(32)20-13-28-22-19(9-10-27-23(20)22)21-16(2)29-35-17(21)3/h4-10,13,15,28H,11-12,14H2,1-3H3.

What are the key properties of 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 471.52 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 67478525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).