tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride

C54H68Cl3N3O16 — CID 23622611

IUPACtris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride
SMILESCOc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.Cl.Cl.Cl.O
InChIInChI=1S/3C18H21NO5.3ClH.H2O/c3*1-22-15-6-10(7-16(23-2)18(15)24-3)17-12-5-4-11(20)8-13(12)14(21)9-19-17;;;;/h3*4-8,14,17,19-21H,9H2,1-3H3;3*1H;1H2
InChIKeyPIGAAROTLFKQKO-UHFFFAOYSA-N
MW1121.50 g/mol
LogP6.87
Rot. Bonds12

About tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride

tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride (PubChem CID 23622611) has the molecular formula C54H68Cl3N3O16 and a molecular weight of 1121.50 g/mol. Its IUPAC name is tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride.

Molecular Properties

Compound Nametris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride
PubChem CID23622611
Molecular FormulaC54H68Cl3N3O16
Molecular Weight1121.50 g/mol
Exact Mass1119.37
IUPAC Nametris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride
SMILESCOc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.Cl.Cl.Cl.O
InChIInChI=1S/3C18H21NO5.3ClH.H2O/c3*1-22-15-6-10(7-16(23-2)18(15)24-3)17-12-5-4-11(20)8-13(12)14(21)9-19-17;;;;/h3*4-8,14,17,19-21H,9H2,1-3H3;3*1H;1H2
InChIKeyPIGAAROTLFKQKO-UHFFFAOYSA-N
XLogP6.87
TPSA272.04 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001121.50
LogP ≤ 56.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Analyze tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride with MolForge

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Related Compounds

(2R,3R)-3-methyl-2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1-benzofuran-5-ol
CID 101248074
(1S,4R)-1-(4-hydroxy-3-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline-4,6-diol
CID 125278418
(1S,4S)-7-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
CID 7055314
(2R,4S)-2-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroquinolin-4-ol
CID 124677082
4-methoxy-3-piperidin-3-ylphenol
CID 117296244
4-[2-(3,4,5-trimethoxyphenyl)ethyl]benzene-1,3-diol
CID 146465805
6-hydroxy-9-(3,4,5-trimethoxyphenyl)-9,9a-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 90690426
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
4-(3-fluoro-4-hydroxyphenyl)-3-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 118296078
1,2,3-trimethoxy-5-[(1R,3R)-2-methoxy-3-(3,4,5-trimethoxyphenyl)cyclopentyl]benzene
CID 15004762
4-[4-(4-hydroxyphenyl)cyclohexyl]-3-methoxyphenol
CID 151332786
2-methoxy-5-[(1S,2R)-2-(3,4,5-trimethoxyphenyl)cyclopropyl]phenol
CID 71524985

Frequently Asked Questions

What is the IUPAC name of tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride?
The IUPAC name of tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride (CID 23622611) is tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride.
What is the SMILES notation for tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride?
The canonical SMILES for tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride is COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.COc1cc(C2NCC(O)c3cc(O)ccc32)cc(OC)c1OC.Cl.Cl.Cl.O.
What is the InChIKey of tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride?
The InChIKey is PIGAAROTLFKQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H21NO5.3ClH.H2O/c3*1-22-15-6-10(7-16(23-2)18(15)24-3)17-12-5-4-11(20)8-13(12)14(21)9-19-17;;;;/h3*4-8,14,17,19-21H,9H2,1-3H3;3*1H;1H2.
What are the key properties of tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride?
tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride has a molecular weight of 1121.50 g/mol, XLogP of 6.87, 12 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol);hydrate;trihydrochloride is sourced from PubChem (CID 23622611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).