(5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

C19H26N2O4+2 — CID 6953670

About (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

(5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (PubChem CID 6953670) has the molecular formula C19H26N2O4+2 and a molecular weight of 346.43 g/mol. Its IUPAC name is (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

Molecular Properties

• Compound Name: (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• PubChem CID: 6953670
• Molecular Formula: C19H26N2O4+2
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.19
• IUPAC Name: (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• SMILES: COc1c2c(cc3c1[C@@H](C#CC[NH+]1CCOCC1)[NH+](C)CC3)OCO2
• InChI: InChI=1S/C19H24N2O4/c1-20-7-5-14-12-16-18(25-13-24-16)19(22-2)17(14)15(20)4-3-6-21-8-10-23-11-9-21/h12,15H,5-11,13H2,1-2H3/p+2/t15-/m1/s1
• InChIKey: OVRLSHYXGLFVRF-OAHLLOKOSA-P
• XLogP: -1.55
• TPSA: 45.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	-1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?

The IUPAC name of (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium (CID 6953670) is (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium.

What is the SMILES notation for (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?

The canonical SMILES for (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is COc1c2c(cc3c1[C@@H](C#CC[NH+]1CCOCC1)[NH+](C)CC3)OCO2.

What is the InChIKey of (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?

The InChIKey is OVRLSHYXGLFVRF-OAHLLOKOSA-P. The full InChI is InChI=1S/C19H24N2O4/c1-20-7-5-14-12-16-18(25-13-24-16)19(22-2)17(14)15(20)4-3-6-21-8-10-23-11-9-21/h12,15H,5-11,13H2,1-2H3/p+2/t15-/m1/s1.

What are the key properties of (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium?

(5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium has a molecular weight of 346.43 g/mol, XLogP of -1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-methoxy-6-methyl-5-(3-morpholin-4-ium-4-ylprop-1-ynyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium is sourced from PubChem (CID 6953670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).