(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

C19H23NO5 — CID 162640476

IUPAC(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES[2H]C([2H])([2H])Oc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1/i1D3,2D3,3D3
InChIKeyRGVPOXRFEPSFGH-SKADMGJGSA-N
MW354.45 g/mol
LogP2.55
Rot. Bonds8

About (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol

(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (PubChem CID 162640476) has the molecular formula C19H23NO5 and a molecular weight of 354.45 g/mol. Its IUPAC name is (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.

Molecular Properties

Compound Name(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
PubChem CID162640476
Molecular FormulaC19H23NO5
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
SMILES[2H]C([2H])([2H])Oc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H]
InChIInChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1/i1D3,2D3,3D3
InChIKeyRGVPOXRFEPSFGH-SKADMGJGSA-N
XLogP2.55
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol 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)-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;hydrochloride
CID 10166900
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 10291870
(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
hydron;1-[(2,4,5-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 50986941
hydron;1-[(4-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol;chloride
CID 91827708
(1R)-7-amino-1-[(3,5-diiodo-4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 10168104
1-[(2,3-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 46842613
(1R)-7-methoxy-1-[(4-methoxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 7055406
5-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 2752280
1-[(3-hydroxyphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 22298077
1-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-6,7-diol
CID 67158558

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The IUPAC name of (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol (CID 162640476) is (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol.
What is the SMILES notation for (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The canonical SMILES for (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is [2H]C([2H])([2H])Oc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H].
What is the InChIKey of (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
The InChIKey is RGVPOXRFEPSFGH-SKADMGJGSA-N. The full InChI is InChI=1S/C19H23NO5/c1-23-17-7-11(8-18(24-2)19(17)25-3)6-14-13-10-16(22)15(21)9-12(13)4-5-20-14/h7-10,14,20-22H,4-6H2,1-3H3/t14-/m0/s1/i1D3,2D3,3D3.
What are the key properties of (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol?
(1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol has a molecular weight of 354.45 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[[3,4,5-tris(trideuteriomethoxy)phenyl]methyl]-1,2,3,4-tetrahydroisoquinoline-6,7-diol is sourced from PubChem (CID 162640476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).