1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

C17H18INO2 — CID 3998225

IUPAC1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(I)cc1)NCC2
InChIInChI=1S/C17H18INO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyBPJXQNUNYQAYJH-UHFFFAOYSA-N
MW395.24 g/mol
LogP3.54
Rot. Bonds3

About 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 3998225) has the molecular formula C17H18INO2 and a molecular weight of 395.24 g/mol. Its IUPAC name is 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID3998225
Molecular FormulaC17H18INO2
Molecular Weight395.24 g/mol
Exact Mass395.04
IUPAC Name1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCOc1cc2c(cc1OC)C(c1ccc(I)cc1)NCC2
InChIInChI=1S/C17H18INO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3
InChIKeyBPJXQNUNYQAYJH-UHFFFAOYSA-N
XLogP3.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline 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

(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
4-[(1S)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-hydroxybenzeneamine oxide
CID 163132687
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 1044558
(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
(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 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline (CID 3998225) is 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is COc1cc2c(cc1OC)C(c1ccc(I)cc1)NCC2.
What is the InChIKey of 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BPJXQNUNYQAYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO2/c1-20-15-9-12-7-8-19-17(14(12)10-16(15)21-2)11-3-5-13(18)6-4-11/h3-6,9-10,17,19H,7-8H2,1-2H3.
What are the key properties of 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline?
1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 395.24 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 3998225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).