4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol

C25H28N2O3 — CID 46956298

IUPAC4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol
SMILESCOc1cc2c(cc1OC)[C@@H](c1cc(C)c(O)c(C)c1)N[C@@H](c1ccc(C)cn1)C2
InChIInChI=1S/C25H28N2O3/c1-14-6-7-20(26-13-14)21-10-17-11-22(29-4)23(30-5)12-19(17)24(27-21)18-8-15(2)25(28)16(3)9-18/h6-9,11-13,21,24,27-28H,10H2,1-5H3/t21-,24-/m1/s1
InChIKeyGBYQSECXFBLHBA-ZJSXRUAMSA-N
MW404.51 g/mol
LogP4.71
Rot. Bonds4

About 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol

4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol (PubChem CID 46956298) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol
PubChem CID46956298
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol
SMILESCOc1cc2c(cc1OC)[C@@H](c1cc(C)c(O)c(C)c1)N[C@@H](c1ccc(C)cn1)C2
InChIInChI=1S/C25H28N2O3/c1-14-6-7-20(26-13-14)21-10-17-11-22(29-4)23(30-5)12-19(17)24(27-21)18-8-15(2)25(28)16(3)9-18/h6-9,11-13,21,24,27-28H,10H2,1-5H3/t21-,24-/m1/s1
InChIKeyGBYQSECXFBLHBA-ZJSXRUAMSA-N
XLogP4.71
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol?
The IUPAC name of 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol (CID 46956298) is 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol?
The canonical SMILES for 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol is COc1cc2c(cc1OC)[C@@H](c1cc(C)c(O)c(C)c1)N[C@@H](c1ccc(C)cn1)C2.
What is the InChIKey of 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol?
The InChIKey is GBYQSECXFBLHBA-ZJSXRUAMSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-14-6-7-20(26-13-14)21-10-17-11-22(29-4)23(30-5)12-19(17)24(27-21)18-8-15(2)25(28)16(3)9-18/h6-9,11-13,21,24,27-28H,10H2,1-5H3/t21-,24-/m1/s1.
What are the key properties of 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol?
4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol has a molecular weight of 404.51 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3R)-6,7-dimethoxy-3-(5-methyl-2-pyridinyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]-2,6-dimethylphenol is sourced from PubChem (CID 46956298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).