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

C26H26N6O4 — CID 15958869

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958869) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958869
• Molecular Formula: C26H26N6O4
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.20
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2ccc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
• InChI: InChI=1S/C26H26N6O4/c1-16-9-10-32(29-16)24-22-21(20(36-3)14-28-24)19(13-27-22)23(33)26(35)30-11-12-31(17(2)15-30)25(34)18-7-5-4-6-8-18/h4-10,13-14,17,27H,11-12,15H2,1-3H3/t17-/m1/s1
• InChIKey: YSMGBVDDEPSKLY-QGZVFWFLSA-N
• XLogP: 2.62
• TPSA: 113.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958869) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-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-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2ccc(C)n2)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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is YSMGBVDDEPSKLY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-16-9-10-32(29-16)24-22-21(20(36-3)14-28-24)19(13-27-22)23(33)26(35)30-11-12-31(17(2)15-30)25(34)18-7-5-4-6-8-18/h4-10,13-14,17,27H,11-12,15H2,1-3H3/t17-/m1/s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-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-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 486.53 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[4-methoxy-7-(3-methylpyrazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).