3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one

C19H23NO6 — CID 3788762

About 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one

3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one (PubChem CID 3788762) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one.

Molecular Properties

• Compound Name: 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
• PubChem CID: 3788762
• Molecular Formula: C19H23NO6
• Molecular Weight: 361.39 g/mol
• Exact Mass: 361.15
• IUPAC Name: 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
• SMILES: COc1c2c(cc3c1C(CC(=O)C1(C)CCOC1=O)N(C)CC3)OCO2
• InChI: InChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3
• InChIKey: ZEBJLZFDIVCYJM-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 74.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.39
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one?

The IUPAC name of 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one (CID 3788762) is 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one.

What is the SMILES notation for 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one?

The canonical SMILES for 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one is COc1c2c(cc3c1C(CC(=O)C1(C)CCOC1=O)N(C)CC3)OCO2.

What is the InChIKey of 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one?

The InChIKey is ZEBJLZFDIVCYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-19(5-7-24-18(19)22)14(21)9-12-15-11(4-6-20(12)2)8-13-16(17(15)23-3)26-10-25-13/h8,12H,4-7,9-10H2,1-3H3.

What are the key properties of 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one?

3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one has a molecular weight of 361.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one is sourced from PubChem (CID 3788762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).