1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone

C27H32N3O5+ — CID 166038493

About 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone

1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone (PubChem CID 166038493) has the molecular formula C27H32N3O5+ and a molecular weight of 478.57 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone.

Molecular Properties

• Compound Name: 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone
• PubChem CID: 166038493
• Molecular Formula: C27H32N3O5+
• Molecular Weight: 478.57 g/mol
• Exact Mass: 478.23
• IUPAC Name: 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone
• SMILES: COc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2
• InChI: InChI=1S/C27H32N3O5/c1-28-9-11-29(12-10-28)26(31)17-35-25-14-19-7-8-30-16-21-18(5-6-23(32-2)27(21)34-4)13-22(30)20(19)15-24(25)33-3/h5-6,13-16H,7-12,17H2,1-4H3/q+1
• InChIKey: PHAJMSHMWINNMJ-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 64.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.57
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone?

The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone (CID 166038493) is 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone.

What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone?

The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone is COc1cc2c(cc1OCC(=O)N1CCN(C)CC1)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2.

What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone?

The InChIKey is PHAJMSHMWINNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3O5/c1-28-9-11-29(12-10-28)26(31)17-35-25-14-19-7-8-30-16-21-18(5-6-23(32-2)27(21)34-4)13-22(30)20(19)15-24(25)33-3/h5-6,13-16H,7-12,17H2,1-4H3/q+1.

What are the key properties of 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone?

1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone has a molecular weight of 478.57 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methylpiperazin-1-yl)-2-[(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl)oxy]ethanone is sourced from PubChem (CID 166038493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).