4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide

C19H22N2O5 — CID 163117846

IUPAC4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc([NH+]([O-])O)cc1)N(C(C)=O)CC2
InChIInChI=1S/C19H22N2O5/c1-12(22)20-9-8-14-10-17(25-2)18(26-3)11-16(14)19(20)13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,21,23H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyALQHUYIEANBNRO-IBGZPJMESA-N
MW358.39 g/mol
LogP1.60
Rot. Bonds4

About 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide

4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163117846) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163117846
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc([NH+]([O-])O)cc1)N(C(C)=O)CC2
InChIInChI=1S/C19H22N2O5/c1-12(22)20-9-8-14-10-17(25-2)18(26-3)11-16(14)19(20)13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,21,23H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyALQHUYIEANBNRO-IBGZPJMESA-N
XLogP1.60
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
bis[(1S)-6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155555655
methyl 1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11847566

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide (CID 163117846) is 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide is COc1cc2c(cc1OC)[C@H](c1ccc([NH+]([O-])O)cc1)N(C(C)=O)CC2.
What is the InChIKey of 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is ALQHUYIEANBNRO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N2O5/c1-12(22)20-9-8-14-10-17(25-2)18(26-3)11-16(14)19(20)13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,21,23H,8-9H2,1-3H3/t19-/m0/s1.
What are the key properties of 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 358.39 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163117846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).