6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol

C26H32N2O9S — CID 90739598

About 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol

6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol (PubChem CID 90739598) has the molecular formula C26H32N2O9S and a molecular weight of 548.61 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol.

Molecular Properties

• Compound Name: 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol
• PubChem CID: 90739598
• Molecular Formula: C26H32N2O9S
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.18
• IUPAC Name: 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol
• SMILES: COc1ccc2c(c1OC)C(O)OC2C1c2c(c(S(=O)(=O)N3CCCC3)c3c(c2OC)OCO3)CCN1C
• InChI: InChI=1S/C26H32N2O9S/c1-27-12-9-15-17(19(27)20-14-7-8-16(32-2)21(33-3)18(14)26(29)37-20)22(34-4)23-24(36-13-35-23)25(15)38(30,31)28-10-5-6-11-28/h7-8,19-20,26,29H,5-6,9-13H2,1-4H3
• InChIKey: QOCWDUDNFVXXRE-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 116.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol?

The IUPAC name of 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol (CID 90739598) is 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol.

What is the SMILES notation for 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol?

The canonical SMILES for 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol is COc1ccc2c(c1OC)C(O)OC2C1c2c(c(S(=O)(=O)N3CCCC3)c3c(c2OC)OCO3)CCN1C.

What is the InChIKey of 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol?

The InChIKey is QOCWDUDNFVXXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O9S/c1-27-12-9-15-17(19(27)20-14-7-8-16(32-2)21(33-3)18(14)26(29)37-20)22(34-4)23-24(36-13-35-23)25(15)38(30,31)28-10-5-6-11-28/h7-8,19-20,26,29H,5-6,9-13H2,1-4H3.

What are the key properties of 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol?

6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol has a molecular weight of 548.61 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-pyrrolidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-1,3-dihydro-2-benzofuran-1-ol is sourced from PubChem (CID 90739598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).