4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

C21H21NO4 — CID 71573740

About 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline

4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 71573740) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

• Compound Name: 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
• PubChem CID: 71573740
• Molecular Formula: C21H21NO4
• Molecular Weight: 351.40 g/mol
• Exact Mass: 351.15
• IUPAC Name: 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline
• SMILES: COc1ccccc1C#CC1c2c(cc3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C21H21NO4/c1-22-11-10-15-12-18-20(26-13-25-18)21(24-3)19(15)16(22)9-8-14-6-4-5-7-17(14)23-2/h4-7,12,16H,10-11,13H2,1-3H3
• InChIKey: ANIKXDSBPAHWAO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.40
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The IUPAC name of 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline (CID 71573740) is 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline.

What is the SMILES notation for 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The canonical SMILES for 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is COc1ccccc1C#CC1c2c(cc3c(c2OC)OCO3)CCN1C.

What is the InChIKey of 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

The InChIKey is ANIKXDSBPAHWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-11-10-15-12-18-20(26-13-25-18)21(24-3)19(15)16(22)9-8-14-6-4-5-7-17(14)23-2/h4-7,12,16H,10-11,13H2,1-3H3.

What are the key properties of 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline?

4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 351.40 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-5-[2-(2-methoxyphenyl)ethynyl]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 71573740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).