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

C27H34N2O9S — CID 90728444

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

6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 90728444) has the molecular formula C27H34N2O9S and a molecular weight of 562.64 g/mol. Its IUPAC name is 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one
• PubChem CID: 90728444
• Molecular Formula: C27H34N2O9S
• Molecular Weight: 562.64 g/mol
• Exact Mass: 562.20
• IUPAC Name: 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one
• SMILES: COC1=C(OC)C2=C(CC1)C(C1c3c(c(S(=O)(=O)N4CCCCC4)c4c(c3OC)OCO4)CCN1C)OC2=O
• InChI: InChI=1S/C27H34N2O9S/c1-28-13-10-16-18(20(28)21-15-8-9-17(33-2)22(34-3)19(15)27(30)38-21)23(35-4)24-25(37-14-36-24)26(16)39(31,32)29-11-6-5-7-12-29/h20-21H,5-14H2,1-4H3
• InChIKey: SONUQKQFTNGJMA-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 113.07 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.64
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one (CID 90728444) is 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one.

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

The canonical SMILES for 6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one is COC1=C(OC)C2=C(CC1)C(C1c3c(c(S(=O)(=O)N4CCCCC4)c4c(c3OC)OCO4)CCN1C)OC2=O.

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

The InChIKey is SONUQKQFTNGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O9S/c1-28-13-10-16-18(20(28)21-15-8-9-17(33-2)22(34-3)19(15)27(30)38-21)23(35-4)24-25(37-14-36-24)26(16)39(31,32)29-11-6-5-7-12-29/h20-21H,5-14H2,1-4H3.

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

6,7-dimethoxy-3-(4-methoxy-6-methyl-9-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 562.64 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 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-piperidin-1-ylsulfonyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 90728444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).