N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide

C25H22N2O7 — CID 44595768

About N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide

N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide (PubChem CID 44595768) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide
• PubChem CID: 44595768
• Molecular Formula: C25H22N2O7
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.14
• IUPAC Name: N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide
• SMILES: COc1c2c(cc3c1C(C1OC(=O)c4cc(NC(=O)c5ccoc5)ccc41)N(C)CC3)OCO2
• InChI: InChI=1S/C25H22N2O7/c1-27-7-5-13-9-18-22(33-12-32-18)23(30-2)19(13)20(27)21-16-4-3-15(10-17(16)25(29)34-21)26-24(28)14-6-8-31-11-14/h3-4,6,8-11,20-21H,5,7,12H2,1-2H3,(H,26,28)
• InChIKey: JKOQHCNPPOIPNR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 99.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide (CID 44595768) is N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide.

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

The canonical SMILES for N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide is COc1c2c(cc3c1C(C1OC(=O)c4cc(NC(=O)c5ccoc5)ccc41)N(C)CC3)OCO2.

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

The InChIKey is JKOQHCNPPOIPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-27-7-5-13-9-18-22(33-12-32-18)23(30-2)19(13)20(27)21-16-4-3-15(10-17(16)25(29)34-21)26-24(28)14-6-8-31-11-14/h3-4,6,8-11,20-21H,5,7,12H2,1-2H3,(H,26,28).

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

N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide has a molecular weight of 462.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-5-yl]furan-3-carboxamide is sourced from PubChem (CID 44595768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).