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

C20H26N2O5 — CID 163179666

IUPAC3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C[C@@H](O)c1cccc([NH+]([O-])O)c1)CC2
InChIInChI=1S/C20H26N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,22-24H,7-8,12H2,1-3H3/t13-,18+/m0/s1
InChIKeyYPKUYRIDEYNXOG-SCLBCKFNSA-N
MW374.44 g/mol
LogP1.76
Rot. Bonds6

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

3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide (PubChem CID 163179666) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide
PubChem CID163179666
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide
SMILESCOc1cc2c(cc1OC)[C@H](C)N(C[C@@H](O)c1cccc([NH+]([O-])O)c1)CC2
InChIInChI=1S/C20H26N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,22-24H,7-8,12H2,1-3H3/t13-,18+/m0/s1
InChIKeyYPKUYRIDEYNXOG-SCLBCKFNSA-N
XLogP1.76
TPSA89.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1-[3-[hydroxy(oxido)amino]phenyl]ethanol
CID 163179663
(1R)-2-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-phenylethanol
CID 40758909
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
2-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanol
CID 26338876
2-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 3130309
6,7-dimethoxy-1-methyl-2-prop-2-ynyl-3,4-dihydro-1H-isoquinoline
CID 3100797
3-[[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methyl]benzonitrile
CID 7692709
4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
CID 163117846
6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinoline
CID 22646
N-(3,4-dichlorophenyl)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 7680881
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
6,7-dimethoxy-2-methyl-1-(1-phenylpropyl)-3,4-dihydro-1H-isoquinoline
CID 23621618

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?
The IUPAC name of 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide (CID 163179666) is 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide.
What is the SMILES notation for 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?
The canonical SMILES for 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide is COc1cc2c(cc1OC)[C@H](C)N(C[C@@H](O)c1cccc([NH+]([O-])O)c1)CC2.
What is the InChIKey of 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?
The InChIKey is YPKUYRIDEYNXOG-SCLBCKFNSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13-17-11-20(27-3)19(26-2)10-14(17)7-8-21(13)12-18(23)15-5-4-6-16(9-15)22(24)25/h4-6,9-11,13,18,22-24H,7-8,12H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide?
3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide has a molecular weight of 374.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-hydroxyethyl]-N-hydroxybenzeneamine oxide is sourced from PubChem (CID 163179666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).