N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide

C20H22N2O6 — CID 163176210

About N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide

N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide (PubChem CID 163176210) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide.

Molecular Properties

• Compound Name: N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide
• PubChem CID: 163176210
• Molecular Formula: C20H22N2O6
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.15
• IUPAC Name: N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide
• SMILES: COc1c2c(cc3c1[C@H](CC(=O)c1ccc([NH+]([O-])O)cc1)N(C)CC3)OCO2
• InChI: InChI=1S/C20H22N2O6/c1-21-8-7-13-9-17-19(28-11-27-17)20(26-2)18(13)15(21)10-16(23)12-3-5-14(6-4-12)22(24)25/h3-6,9,15,22,24H,7-8,10-11H2,1-2H3/t15-/m0/s1
• InChIKey: XIVJWTNUFSNLQG-HNNXBMFYSA-N
• XLogP: 1.63
• TPSA: 95.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.40
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide (CID 163176210) is N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide.

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

The canonical SMILES for N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide is COc1c2c(cc3c1[C@H](CC(=O)c1ccc([NH+]([O-])O)cc1)N(C)CC3)OCO2.

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

The InChIKey is XIVJWTNUFSNLQG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-21-8-7-13-9-17-19(28-11-27-17)20(26-2)18(13)15(21)10-16(23)12-3-5-14(6-4-12)22(24)25/h3-6,9,15,22,24H,7-8,10-11H2,1-2H3/t15-/m0/s1.

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

N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide has a molecular weight of 386.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetyl]benzeneamine oxide is sourced from PubChem (CID 163176210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).