6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one

C24H23N3O6 — CID 121051227

About 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one

6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 121051227) has the molecular formula C24H23N3O6 and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
• PubChem CID: 121051227
• Molecular Formula: C24H23N3O6
• Molecular Weight: 449.46 g/mol
• Exact Mass: 449.16
• IUPAC Name: 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one
• SMILES: COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3ccc4c(c3)OCO4)ccc1=O)CC2
• InChI: InChI=1S/C24H23N3O6/c1-30-20-9-15-7-8-26(12-17(15)11-21(20)31-2)24(29)13-27-23(28)6-4-18(25-27)16-3-5-19-22(10-16)33-14-32-19/h3-6,9-11H,7-8,12-14H2,1-2H3
• InChIKey: JNXFMIIYSROQIQ-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 92.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.46
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one?

The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one (CID 121051227) is 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one.

What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one?

The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one is COc1cc2c(cc1OC)CN(C(=O)Cn1nc(-c3ccc4c(c3)OCO4)ccc1=O)CC2.

What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one?

The InChIKey is JNXFMIIYSROQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O6/c1-30-20-9-15-7-8-26(12-17(15)11-21(20)31-2)24(29)13-27-23(28)6-4-18(25-27)16-3-5-19-22(10-16)33-14-32-19/h3-6,9-11H,7-8,12-14H2,1-2H3.

What are the key properties of 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one?

6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 449.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzodioxol-5-yl)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 121051227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).