(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline

C18H20INO2 — CID 1044558

IUPAC(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OC)[C@@H](c1cccc(I)c1)NCC2
InChIInChI=1S/C18H20INO2/c1-3-22-17-10-12-7-8-20-18(15(12)11-16(17)21-2)13-5-4-6-14(19)9-13/h4-6,9-11,18,20H,3,7-8H2,1-2H3/t18-/m1/s1
InChIKeyUPDPAIJDTMGEDP-GOSISDBHSA-N
MW409.27 g/mol
LogP3.93
Rot. Bonds4

About (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline

(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 1044558) has the molecular formula C18H20INO2 and a molecular weight of 409.27 g/mol. Its IUPAC name is (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
PubChem CID1044558
Molecular FormulaC18H20INO2
Molecular Weight409.27 g/mol
Exact Mass409.05
IUPAC Name(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OC)[C@@H](c1cccc(I)c1)NCC2
InChIInChI=1S/C18H20INO2/c1-3-22-17-10-12-7-8-20-18(15(12)11-16(17)21-2)13-5-4-6-14(19)9-13/h4-6,9-11,18,20H,3,7-8H2,1-2H3/t18-/m1/s1
InChIKeyUPDPAIJDTMGEDP-GOSISDBHSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.27
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline with MolForge

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Related Compounds

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-(2,6-dimethylphenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 3948451
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258

Frequently Asked Questions

What is the IUPAC name of (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline (CID 1044558) is (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OC)[C@@H](c1cccc(I)c1)NCC2.
What is the InChIKey of (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is UPDPAIJDTMGEDP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20INO2/c1-3-22-17-10-12-7-8-20-18(15(12)11-16(17)21-2)13-5-4-6-14(19)9-13/h4-6,9-11,18,20H,3,7-8H2,1-2H3/t18-/m1/s1.
What are the key properties of (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline?
(1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 409.27 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-ethoxy-1-(3-iodophenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 1044558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).