1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C25H25N7O4 — CID 15958892

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958892) has the molecular formula C25H25N7O4 and a molecular weight of 487.52 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958892
• Molecular Formula: C25H25N7O4
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.20
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2cc(C)nn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
• InChI: InChI=1S/C25H25N7O4/c1-15-13-32(29-28-15)23-21-20(19(36-3)12-27-23)18(11-26-21)22(33)25(35)30-9-10-31(16(2)14-30)24(34)17-7-5-4-6-8-17/h4-8,11-13,16,26H,9-10,14H2,1-3H3/t16-/m1/s1
• InChIKey: BDAOFFXTSLQZKL-MRXNPFEDSA-N
• XLogP: 2.02
• TPSA: 126.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	1
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 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958892) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2cc(C)nn2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12.

What is the InChIKey of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is BDAOFFXTSLQZKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H25N7O4/c1-15-13-32(29-28-15)23-21-20(19(36-3)12-27-23)18(11-26-21)22(33)25(35)30-9-10-31(16(2)14-30)24(34)17-7-5-4-6-8-17/h4-8,11-13,16,26H,9-10,14H2,1-3H3/t16-/m1/s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 487.52 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(4-methyltriazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).