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

C29H30N2O7 — CID 141257470

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

6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one (PubChem CID 141257470) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one.

Molecular Properties

• Compound Name: 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
• PubChem CID: 141257470
• Molecular Formula: C29H30N2O7
• Molecular Weight: 518.57 g/mol
• Exact Mass: 518.21
• IUPAC Name: 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
• SMILES: COc1ccc(CNc2ccc3c(c2)C(=O)OC3C2c3c(cc4c(c3OC)OCO4)CCN2C)c(OC)c1
• InChI: InChI=1S/C29H30N2O7/c1-31-10-9-16-11-23-27(37-15-36-23)28(35-4)24(16)25(31)26-20-8-6-18(12-21(20)29(32)38-26)30-14-17-5-7-19(33-2)13-22(17)34-3/h5-8,11-13,25-26,30H,9-10,14-15H2,1-4H3
• InChIKey: VDEBXQJPNRVPEG-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 87.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one (CID 141257470) is 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one.

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

The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one is COc1ccc(CNc2ccc3c(c2)C(=O)OC3C2c3c(cc4c(c3OC)OCO4)CCN2C)c(OC)c1.

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

The InChIKey is VDEBXQJPNRVPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-31-10-9-16-11-23-27(37-15-36-23)28(35-4)24(16)25(31)26-20-8-6-18(12-21(20)29(32)38-26)30-14-17-5-7-19(33-2)13-22(17)34-3/h5-8,11-13,25-26,30H,9-10,14-15H2,1-4H3.

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

6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one has a molecular weight of 518.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,4-dimethoxyphenyl)methylamino]-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one is sourced from PubChem (CID 141257470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).