2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol

C20H22N2O5 — CID 3343202

About 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol

2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol (PubChem CID 3343202) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol.

Molecular Properties

• Compound Name: 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol
• PubChem CID: 3343202
• Molecular Formula: C20H22N2O5
• Molecular Weight: 370.41 g/mol
• Exact Mass: 370.15
• IUPAC Name: 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol
• SMILES: COc1c2c(cc3c1C(CC(=NO)c1ccccc1O)N(C)CC3)OCO2
• InChI: InChI=1S/C20H22N2O5/c1-22-8-7-12-9-17-19(27-11-26-17)20(25-2)18(12)15(22)10-14(21-24)13-5-3-4-6-16(13)23/h3-6,9,15,23-24H,7-8,10-11H2,1-2H3
• InChIKey: CIKFNCZXZHSFRE-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 83.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	370.41
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol?

The IUPAC name of 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol (CID 3343202) is 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol.

What is the SMILES notation for 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol?

The canonical SMILES for 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol is COc1c2c(cc3c1C(CC(=NO)c1ccccc1O)N(C)CC3)OCO2.

What is the InChIKey of 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol?

The InChIKey is CIKFNCZXZHSFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-22-8-7-12-9-17-19(27-11-26-17)20(25-2)18(12)15(22)10-14(21-24)13-5-3-4-6-16(13)23/h3-6,9,15,23-24H,7-8,10-11H2,1-2H3.

What are the key properties of 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol?

2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol has a molecular weight of 370.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-hydroxy-C-[(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]carbonimidoyl]phenol is sourced from PubChem (CID 3343202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).