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

C17H17Br2NO2 — CID 10118674

IUPAC(1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1c(Br)cc(C[C@@H]2NCCc3cc(O)ccc32)cc1Br
InChIInChI=1S/C17H17Br2NO2/c1-22-17-14(18)6-10(7-15(17)19)8-16-13-3-2-12(21)9-11(13)4-5-20-16/h2-3,6-7,9,16,20-21H,4-5,8H2,1H3/t16-/m0/s1
InChIKeySZOGNLFDWXMQQT-INIZCTEOSA-N
MW427.14 g/mol
LogP4.36
Rot. Bonds3

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

(1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol (PubChem CID 10118674) has the molecular formula C17H17Br2NO2 and a molecular weight of 427.14 g/mol. Its IUPAC name is (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol.

Molecular Properties

Compound Name(1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
PubChem CID10118674
Molecular FormulaC17H17Br2NO2
Molecular Weight427.14 g/mol
Exact Mass424.96
IUPAC Name(1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
SMILESCOc1c(Br)cc(C[C@@H]2NCCc3cc(O)ccc32)cc1Br
InChIInChI=1S/C17H17Br2NO2/c1-22-17-14(18)6-10(7-15(17)19)8-16-13-3-2-12(21)9-11(13)4-5-20-16/h2-3,6-7,9,16,20-21H,4-5,8H2,1H3/t16-/m0/s1
InChIKeySZOGNLFDWXMQQT-INIZCTEOSA-N
XLogP4.36
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.14
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-[[(1S)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96977662
4-[[(1R)-6-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenol
CID 96995480
(1R)-1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 96972794
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870
(1R)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
6-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 143954648
1-[(3,5-dimethylphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 106777888
N-[1-[(3,5-dibromo-4-methoxyphenyl)methyl]-6-hydroxy-1,2,3,4-tetrahydroisoquinolin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 18184517
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-7-methoxy-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10232098
(1S)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 10167302
(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10168104

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
The IUPAC name of (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol (CID 10118674) is (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol.
What is the SMILES notation for (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
The canonical SMILES for (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is COc1c(Br)cc(C[C@@H]2NCCc3cc(O)ccc32)cc1Br.
What is the InChIKey of (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
The InChIKey is SZOGNLFDWXMQQT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17Br2NO2/c1-22-17-14(18)6-10(7-15(17)19)8-16-13-3-2-12(21)9-11(13)4-5-20-16/h2-3,6-7,9,16,20-21H,4-5,8H2,1H3/t16-/m0/s1.
What are the key properties of (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol?
(1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol has a molecular weight of 427.14 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3,5-dibromo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol is sourced from PubChem (CID 10118674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).