1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone

C52H54N10O3 — CID 160680049

About 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone

1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone (PubChem CID 160680049) has the molecular formula C52H54N10O3 and a molecular weight of 867.07 g/mol. Its IUPAC name is 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 160680049
• Molecular Formula: C52H54N10O3
• Molecular Weight: 867.07 g/mol
• Exact Mass: 866.44
• IUPAC Name: 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone
• SMILES: CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5ccn(C)c5)ccc4cn3)ccn2)CC1.Cn1ccc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC[N+](C)([O-])CC5)c4)cc3c2)c1
• InChI: InChI=1S/C26H27N5O2.C26H27N5O/c1-29-8-6-22(18-29)19-3-4-21-17-28-24(14-23(21)13-19)16-25(32)20-5-7-27-26(15-20)30-9-11-31(2,33)12-10-30;1-29-9-11-31(12-10-29)26-15-20(5-7-27-26)25(32)16-24-14-23-13-19(3-4-21(23)17-28-24)22-6-8-30(2)18-22/h3-8,13-15,17-18H,9-12,16H2,1-2H3;3-8,13-15,17-18H,9-12,16H2,1-2H3
• InChIKey: RDWMXMHZWQZHEZ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 128.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.07
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone (CID 160680049) is 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone is CN1CCN(c2cc(C(=O)Cc3cc4cc(-c5ccn(C)c5)ccc4cn3)ccn2)CC1.Cn1ccc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC[N+](C)([O-])CC5)c4)cc3c2)c1.

What is the InChIKey of 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone?

The InChIKey is RDWMXMHZWQZHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2.C26H27N5O/c1-29-8-6-22(18-29)19-3-4-21-17-28-24(14-23(21)13-19)16-25(32)20-5-7-27-26(15-20)30-9-11-31(2,33)12-10-30;1-29-9-11-31(12-10-29)26-15-20(5-7-27-26)25(32)16-24-14-23-13-19(3-4-21(23)17-28-24)22-6-8-30(2)18-22/h3-8,13-15,17-18H,9-12,16H2,1-2H3;3-8,13-15,17-18H,9-12,16H2,1-2H3.

What are the key properties of 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone?

1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone has a molecular weight of 867.07 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methyl-4-oxidopiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrrol-3-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 160680049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).