1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

C88H92N19O4+ — CID 159926267

About 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone

1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (PubChem CID 159926267) has the molecular formula C88H92N19O4+ and a molecular weight of 1479.83 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
• PubChem CID: 159926267
• Molecular Formula: C88H92N19O4+
• Molecular Weight: 1479.83 g/mol
• Exact Mass: 1478.76
• IUPAC Name: 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone
• SMILES: CN1CC=C(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Cc5cc6cc(-c7cnn(C)c7)ccc6cn5)ccn4)CC3)cc2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC[N+](C)(C)CC5)c4)cc3c2)cn1
• InChI: InChI=1S/C36H38N8O2.C26H29N6O.C26H25N5O/c1-40-11-13-42(14-12-40)33-7-5-26(6-8-33)36(46)44-17-15-43(16-18-44)35-21-28(9-10-37-35)34(45)22-32-20-30-19-27(3-4-29(30)23-38-32)31-24-39-41(2)25-31;1-30-18-23(17-29-30)19-4-5-21-16-28-24(13-22(21)12-19)15-25(33)20-6-7-27-26(14-20)31-8-10-32(2,3)11-9-31;1-30-9-6-18(7-10-30)25-13-20(5-8-27-25)26(32)14-24-12-22-11-19(3-4-21(22)15-28-24)23-16-29-31(2)17-23/h3-10,19-21,23-25H,11-18,22H2,1-2H3;4-7,12-14,16-18H,8-11,15H2,1-3H3;3-6,8,11-13,15-17H,7,9-10,14H2,1-2H3/q;+1
• InChIKey: HFRQBMPMVYEFGI-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 218.52 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.83
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

The IUPAC name of 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone (CID 159926267) is 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone.

What is the SMILES notation for 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

The canonical SMILES for 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is CN1CC=C(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1.CN1CCN(c2ccc(C(=O)N3CCN(c4cc(C(=O)Cc5cc6cc(-c7cnn(C)c7)ccc6cn5)ccn4)CC3)cc2)CC1.Cn1cc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC[N+](C)(C)CC5)c4)cc3c2)cn1.

What is the InChIKey of 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

The InChIKey is HFRQBMPMVYEFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N8O2.C26H29N6O.C26H25N5O/c1-40-11-13-42(14-12-40)33-7-5-26(6-8-33)36(46)44-17-15-43(16-18-44)35-21-28(9-10-37-35)34(45)22-32-20-30-19-27(3-4-29(30)23-38-32)31-24-39-41(2)25-31;1-30-18-23(17-29-30)19-4-5-21-16-28-24(13-22(21)12-19)15-25(33)20-6-7-27-26(14-20)31-8-10-32(2,3)11-9-31;1-30-9-6-18(7-10-30)25-13-20(5-8-27-25)26(32)14-24-12-22-11-19(3-4-21(22)15-28-24)23-16-29-31(2)17-23/h3-10,19-21,23-25H,11-18,22H2,1-2H3;4-7,12-14,16-18H,8-11,15H2,1-3H3;3-6,8,11-13,15-17H,7,9-10,14H2,1-2H3/q;+1;.

What are the key properties of 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone?

1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone has a molecular weight of 1479.83 g/mol, XLogP of 11.70, 17 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4,4-dimethylpiperazin-4-ium-1-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperazin-1-yl]-4-pyridinyl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone is sourced from PubChem (CID 159926267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).