1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C26H26N6O5 — CID 15958866

About 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958866) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958866
• Molecular Formula: C26H26N6O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1cnc(-n2nccc2CO)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)[C@H](C)C3)c12
• InChI: InChI=1S/C26H26N6O5/c1-16-14-30(10-11-31(16)25(35)17-6-4-3-5-7-17)26(36)23(34)19-12-27-22-21(19)20(37-2)13-28-24(22)32-18(15-33)8-9-29-32/h3-9,12-13,16,27,33H,10-11,14-15H2,1-2H3/t16-/m1/s1
• InChIKey: BIFTUIHWBAGKBY-MRXNPFEDSA-N
• XLogP: 1.81
• TPSA: 133.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958866) is 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1cnc(-n2nccc2CO)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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is BIFTUIHWBAGKBY-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H26N6O5/c1-16-14-30(10-11-31(16)25(35)17-6-4-3-5-7-17)26(36)23(34)19-12-27-22-21(19)20(37-2)13-28-24(22)32-18(15-33)8-9-29-32/h3-9,12-13,16,27,33H,10-11,14-15H2,1-2H3/t16-/m1/s1.

What are the key properties of 1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[(3R)-4-benzoyl-3-methylpiperazin-1-yl]-2-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 502.53 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 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-[7-[5-(hydroxymethyl)pyrazol-1-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).