(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

C18H19I2NO3 — CID 10232098

IUPAC(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN[C@H]2Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C18H19I2NO3/c1-23-17-9-12-11(8-16(17)22)3-4-21-15(12)7-10-5-13(19)18(24-2)14(20)6-10/h5-6,8-9,15,21-22H,3-4,7H2,1-2H3/t15-/m0/s1
InChIKeyAGWRVAMRJHRTLB-HNNXBMFYSA-N
MW551.16 g/mol
LogP4.05
Rot. Bonds4

About (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol

(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 10232098) has the molecular formula C18H19I2NO3 and a molecular weight of 551.16 g/mol. Its IUPAC name is (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID10232098
Molecular FormulaC18H19I2NO3
Molecular Weight551.16 g/mol
Exact Mass550.95
IUPAC Name(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1cc2c(cc1O)CCN[C@H]2Cc1cc(I)c(OC)c(I)c1
InChIInChI=1S/C18H19I2NO3/c1-23-17-9-12-11(8-16(17)22)3-4-21-15(12)7-10-5-13(19)18(24-2)14(20)6-10/h5-6,8-9,15,21-22H,3-4,7H2,1-2H3/t15-/m0/s1
InChIKeyAGWRVAMRJHRTLB-HNNXBMFYSA-N
XLogP4.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.16
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol with MolForge

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Related Compounds

(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 10167302
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10168104
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
N-[(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide
CID 10146218
N-[1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]methanesulfonamide;hydrochloride
CID 10189767
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
1-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 83365715
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870
(1R)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 688594
N-[(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-methylbenzenesulfonamide
CID 10190802
(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 162640476

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 10232098) is (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol is COc1cc2c(cc1O)CCN[C@H]2Cc1cc(I)c(OC)c(I)c1.
What is the InChIKey of (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is AGWRVAMRJHRTLB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H19I2NO3/c1-23-17-9-12-11(8-16(17)22)3-4-21-15(12)7-10-5-13(19)18(24-2)14(20)6-10/h5-6,8-9,15,21-22H,3-4,7H2,1-2H3/t15-/m0/s1.
What are the key properties of (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol?
(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol has a molecular weight of 551.16 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 10232098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).