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

C28H35N2O5+ — CID 166038485

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

1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol (PubChem CID 166038485) has the molecular formula C28H35N2O5+ and a molecular weight of 479.60 g/mol. Its IUPAC name is 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol
• PubChem CID: 166038485
• Molecular Formula: C28H35N2O5+
• Molecular Weight: 479.60 g/mol
• Exact Mass: 479.25
• IUPAC Name: 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol
• SMILES: COc1cc2c(cc1OCCCN1CCC(O)CC1)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2
• InChI: InChI=1S/C28H35N2O5/c1-32-25-6-5-19-15-24-22-17-27(35-14-4-10-29-11-8-21(31)9-12-29)26(33-2)16-20(22)7-13-30(24)18-23(19)28(25)34-3/h5-6,15-18,21,31H,4,7-14H2,1-3H3/q+1
• InChIKey: UFYKOVNEKLTBIG-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 64.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol (CID 166038485) is 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol.

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

The canonical SMILES for 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol is COc1cc2c(cc1OCCCN1CCC(O)CC1)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.

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

The InChIKey is UFYKOVNEKLTBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N2O5/c1-32-25-6-5-19-15-24-22-17-27(35-14-4-10-29-11-8-21(31)9-12-29)26(33-2)16-20(22)7-13-30(24)18-23(19)28(25)34-3/h5-6,15-18,21,31H,4,7-14H2,1-3H3/q+1.

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

1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol has a molecular weight of 479.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]propyl]piperidin-4-ol is sourced from PubChem (CID 166038485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).