1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C27H25N5O4 — CID 5280185

About 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 5280185) has the molecular formula C27H25N5O4 and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 5280185
• Molecular Formula: C27H25N5O4
• Molecular Weight: 483.53 g/mol
• Exact Mass: 483.19
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-c2cccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12
• InChI: InChI=1S/C27H25N5O4/c1-17-7-6-10-20(30-17)23-24-22(21(36-2)16-29-23)19(15-28-24)25(33)27(35)32-13-11-31(12-14-32)26(34)18-8-4-3-5-9-18/h3-10,15-16,28H,11-14H2,1-2H3
• InChIKey: GUQDLKINWMNKQH-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.53
LogP ≤ 5	3.11
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-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 5280185) is 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-c2cccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is GUQDLKINWMNKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O4/c1-17-7-6-10-20(30-17)23-24-22(21(36-2)16-29-23)19(15-28-24)25(33)27(35)32-13-11-31(12-14-32)26(34)18-8-4-3-5-9-18/h3-10,15-16,28H,11-14H2,1-2H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 483.53 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[4-methoxy-7-(6-methyl-2-pyridinyl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 5280185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).