4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide

C17H20N2O4 — CID 163132687

IUPAC4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc([NH+]([O-])O)cc1)NCC2
InChIInChI=1S/C17H20N2O4/c1-22-15-9-12-7-8-18-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)19(20)21/h3-6,9-10,17-20H,7-8H2,1-2H3/t17-/m0/s1
InChIKeyGTNWCYXYBKKUFE-KRWDZBQOSA-N
MW316.36 g/mol
LogP1.34
Rot. Bonds4

About 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide

4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide (PubChem CID 163132687) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide
PubChem CID163132687
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc2c(cc1OC)[C@H](c1ccc([NH+]([O-])O)cc1)NCC2
InChIInChI=1S/C17H20N2O4/c1-22-15-9-12-7-8-18-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)19(20)21/h3-6,9-10,17-20H,7-8H2,1-2H3/t17-/m0/s1
InChIKeyGTNWCYXYBKKUFE-KRWDZBQOSA-N
XLogP1.34
TPSA78.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.34
H-Bond Donors ≤ 53
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-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3998225
(1R)-6,7-dimethoxy-1-pyridin-4-yl-1,2,3,4-tetrahydroisoquinoline
CID 745498
1-(4-ethylphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3248607
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
(1R)-1-(furan-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 96980269
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
CID 163117846
(1R)-1-(furan-3-yl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 168869332
4-[(1S)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N,N-dimethylaniline
CID 728889

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide (CID 163132687) is 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide is COc1cc2c(cc1OC)[C@H](c1ccc([NH+]([O-])O)cc1)NCC2.
What is the InChIKey of 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
The InChIKey is GTNWCYXYBKKUFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-22-15-9-12-7-8-18-17(14(12)10-16(15)23-2)11-3-5-13(6-4-11)19(20)21/h3-6,9-10,17-20H,7-8H2,1-2H3/t17-/m0/s1.
What are the key properties of 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide?
4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide has a molecular weight of 316.36 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163132687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).