1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C32H38N8O4 — CID 15958757

About 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 15958757) has the molecular formula C32H38N8O4 and a molecular weight of 598.71 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 15958757
• Molecular Formula: C32H38N8O4
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.30
• IUPAC Name: 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: CCN(CC)CCN(C)c1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1
• InChI: InChI=1S/C32H38N8O4/c1-5-38(6-2)13-12-37(3)26-21-33-24(19-34-26)28-29-27(25(44-4)20-36-28)23(18-35-29)30(41)32(43)40-16-14-39(15-17-40)31(42)22-10-8-7-9-11-22/h7-11,18-21,35H,5-6,12-17H2,1-4H3
• InChIKey: LGOSRYOGUFQGOX-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 127.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 15958757) is 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is CCN(CC)CCN(C)c1cnc(-c2ncc(OC)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)cn1.

What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is LGOSRYOGUFQGOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N8O4/c1-5-38(6-2)13-12-37(3)26-21-33-24(19-34-26)28-29-27(25(44-4)20-36-28)23(18-35-29)30(41)32(43)40-16-14-39(15-17-40)31(42)22-10-8-7-9-11-22/h7-11,18-21,35H,5-6,12-17H2,1-4H3.

What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 598.71 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-benzoylpiperazin-1-yl)-2-[7-[5-[2-(diethylamino)ethyl-methylamino]pyrazin-2-yl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 15958757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).