(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol

C66H77N9O6 — CID 159245260

IUPAC(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1O.[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1OCCC[C@@H](C)CC(C)=O
InChIInChI=1S/C25H31N3O2.C24H29N3O3.C17H17N3O/c1-18(14-21(4)29)8-7-13-30-24-10-6-5-9-23(24)17-28-20(3)15-27-25(28)22-12-11-19(2)26-16-22;1-17(13-23(28)29)7-6-12-30-22-9-5-4-8-21(22)16-27-19(3)14-26-24(27)20-11-10-18(2)25-15-20;1-12-7-8-14(10-18-12)17-19-9-13(2)20(17)11-15-5-3-4-6-16(15)21/h5-6,9-12,15-16,18H,7-8,13-14,17H2,1-4H3;4-5,8-11,14-15,17H,6-7,12-13,16H2,1-3H3,(H,28,29);3-10,21H,11H2,1-2H3/t18-;17-;/m11./s1/i2*3D3;2D3
InChIKeyKUPGDACGQILXGA-NPXKCSONSA-N
MW1101.45 g/mol
LogP13.58
Rot. Bonds26

About (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol

(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol (PubChem CID 159245260) has the molecular formula C66H77N9O6 and a molecular weight of 1101.45 g/mol. Its IUPAC name is (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol
PubChem CID159245260
Molecular FormulaC66H77N9O6
Molecular Weight1101.45 g/mol
Exact Mass1100.66
IUPAC Name(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol
SMILES[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1O.[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1OCCC[C@@H](C)CC(C)=O
InChIInChI=1S/C25H31N3O2.C24H29N3O3.C17H17N3O/c1-18(14-21(4)29)8-7-13-30-24-10-6-5-9-23(24)17-28-20(3)15-27-25(28)22-12-11-19(2)26-16-22;1-17(13-23(28)29)7-6-12-30-22-9-5-4-8-21(22)16-27-19(3)14-26-24(27)20-11-10-18(2)25-15-20;1-12-7-8-14(10-18-12)17-19-9-13(2)20(17)11-15-5-3-4-6-16(15)21/h5-6,9-12,15-16,18H,7-8,13-14,17H2,1-4H3;4-5,8-11,14-15,17H,6-7,12-13,16H2,1-3H3,(H,28,29);3-10,21H,11H2,1-2H3/t18-;17-;/m11./s1/i2*3D3;2D3
InChIKeyKUPGDACGQILXGA-NPXKCSONSA-N
XLogP13.58
TPSA185.19 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.45
LogP ≤ 513.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol with MolForge

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Related Compounds

2-(4-iodophenyl)-5-methyl-1-[(2-methylphenyl)methyl]imidazole;(4R)-4-methyl-7-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;5-methyl-2-(4-methylphenyl)-1-[(2-methylphenyl)methyl]imidazole
CID 157138534
6-[2-[[2-(4-methoxyphenyl)-5-methylimidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid
CID 138488028
3-methyl-6-[2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126752364
(3R)-3-amino-6-[2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027008
(3R)-3-amino-6-[2-[[5-methyl-2-[6-(trifluoromethyl)-3-pyridinyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129027021
4-fluoro-2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenol;(4R)-7-[4-fluoro-2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]-4-methylheptan-2-one;(3R)-6-[4-fluoro-2-[[5-methyl-2-(4-methylphenyl)imidazol-1-yl]methyl]phenoxy]-3-methylhexanoic acid;1-[(5-fluoro-2-methylphenyl)methyl]-5-methyl-2-(4-methylphenyl)imidazole;4-methyl-N-prop-2-ynylbenzamide
CID 159404828
ethyl (3R)-3-amino-6-[2-[[2-(4-chloro-3-fluorophenyl)-5-methylimidazol-1-yl]methyl]phenoxy]hexanoate
CID 129026941
(3R)-3-amino-6-[4-methyl-2-[[5-methyl-2-[4-(trifluoromethoxy)phenyl]imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 129026927
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029
ethyl 6-[2-[[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 121269552
(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methylimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 121269564
6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121270316

Frequently Asked Questions

What is the IUPAC name of (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol?
The IUPAC name of (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol (CID 159245260) is (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol.
What is the SMILES notation for (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol?
The canonical SMILES for (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol is [2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1O.[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O.[2H]C([2H])([2H])c1cnc(-c2ccc(C)nc2)n1Cc1ccccc1OCCC[C@@H](C)CC(C)=O.
What is the InChIKey of (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol?
The InChIKey is KUPGDACGQILXGA-NPXKCSONSA-N. The full InChI is InChI=1S/C25H31N3O2.C24H29N3O3.C17H17N3O/c1-18(14-21(4)29)8-7-13-30-24-10-6-5-9-23(24)17-28-20(3)15-27-25(28)22-12-11-19(2)26-16-22;1-17(13-23(28)29)7-6-12-30-22-9-5-4-8-21(22)16-27-19(3)14-26-24(27)20-11-10-18(2)25-15-20;1-12-7-8-14(10-18-12)17-19-9-13(2)20(17)11-15-5-3-4-6-16(15)21/h5-6,9-12,15-16,18H,7-8,13-14,17H2,1-4H3;4-5,8-11,14-15,17H,6-7,12-13,16H2,1-3H3,(H,28,29);3-10,21H,11H2,1-2H3/t18-;17-;/m11./s1/i2*3D3;2D3.
What are the key properties of (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol?
(4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol has a molecular weight of 1101.45 g/mol, XLogP of 13.58, 26 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-methyl-7-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]heptan-2-one;(3R)-3-methyl-6-[2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenoxy]hexanoic acid;2-[[2-(6-methyl-3-pyridinyl)-5-(trideuteriomethyl)imidazol-1-yl]methyl]phenol is sourced from PubChem (CID 159245260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).