1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

C24H23N7O3 — CID 71518219

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (PubChem CID 71518219) has the molecular formula C24H23N7O3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 71518219
• Molecular Formula: C24H23N7O3
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.19
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
• SMILES: Cc1ncn(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1
• InChI: InChI=1S/C24H23N7O3/c1-15-13-29(10-11-30(15)23(33)17-6-4-3-5-7-17)24(34)22(32)18-12-26-21-19(8-9-25-20(18)21)31-14-27-16(2)28-31/h3-9,12,14-15,26H,10-11,13H2,1-2H3/t15-/m1/s1
• InChIKey: FGKRGQKZFGYDEW-OAHLLOKOSA-N
• XLogP: 2.01
• TPSA: 117.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	2.01
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-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione (CID 71518219) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione.

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

The canonical SMILES for 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is Cc1ncn(-c2ccnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)[C@H](C)C4)c[nH]c23)n1.

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

The InChIKey is FGKRGQKZFGYDEW-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23N7O3/c1-15-13-29(10-11-30(15)23(33)17-6-4-3-5-7-17)24(34)22(32)18-12-26-21-19(8-9-25-20(18)21)31-14-27-16(2)28-31/h3-9,12,14-15,26H,10-11,13H2,1-2H3/t15-/m1/s1.

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

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 457.49 g/mol, XLogP of 2.01, 4 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-[7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 71518219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).