2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

C22H27N3O — CID 118083747

IUPAC2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C(C)(C)c1ccc2c(n1)oc1c(N3C=CN(C([2H])(C)C)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C22H27N3O/c1-13(2)19-10-9-18-17-8-7-15(5)20(21(17)26-22(18)23-19)25-12-11-24(14(3)4)16(25)6/h7-14,16H,1-6H3/t16-/m0/s1/i13D,14D
InChIKeyPKZRNTSBDJQFJL-CCLSQIISSA-N
MW351.49 g/mol
LogP5.76
Rot. Bonds3

About 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine

2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (PubChem CID 118083747) has the molecular formula C22H27N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.

Molecular Properties

Compound Name2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
PubChem CID118083747
Molecular FormulaC22H27N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
SMILES[2H]C(C)(C)c1ccc2c(n1)oc1c(N3C=CN(C([2H])(C)C)[C@@H]3C)c(C)ccc12
InChIInChI=1S/C22H27N3O/c1-13(2)19-10-9-18-17-8-7-15(5)20(21(17)26-22(18)23-19)25-12-11-24(14(3)4)16(25)6/h7-14,16H,1-6H3/t16-/m0/s1/i13D,14D
InChIKeyPKZRNTSBDJQFJL-CCLSQIISSA-N
XLogP5.76
TPSA32.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine with MolForge

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Related Compounds

8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-benzimidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;bis(8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine);2,7-dimethyl-8-[2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 162301796
8-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[(2S)-3-[2,6-di(propan-2-yl)phenyl]-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 165060179
7-methyl-8-[(2S)-2-methyl-3-(2-methylpropyl)-2H-imidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 118074684
8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[(2S)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 159664434
8-[(2S)-3-cyclopentyl-2-methyl-2H-imidazol-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 118083710
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;bis(1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole);2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
CID 162301812
8-[(2R)-2,3-dimethyl-3-propan-2-yl-2H-imidazol-3-ium-1-yl]-2-ethyl-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 163752092
8-[(2S)-3-ethyl-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 118083708
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-benzimidazole;1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazole;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-(trideuteriomethyl)-2H-benzimidazole
CID 162301817
8-[(2R)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazo[4,5-b]pyridin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 158578666
8-[3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazo[4,5-b]pyrazin-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine;8-(2,3-dimethyl-2H-benzimidazol-1-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-(2,3-dimethyl-2H-imidazol-1-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(2-methyl-3-propan-2-yl-2H-imidazol-1-yl)-[1]benzofuro[2,3-b]pyridine;7-methyl-8-[2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazo[4,5-b]pyrazin-1-yl]-[1]benzofuro[2,3-b]pyridine
CID 162296476
2-(2-deuteriopropan-2-yl)-8-[5-(2-deuteriopropan-2-yl)-1,4-dimethylpyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157426142

Frequently Asked Questions

What is the IUPAC name of 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The IUPAC name of 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine (CID 118083747) is 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine.
What is the SMILES notation for 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The canonical SMILES for 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is [2H]C(C)(C)c1ccc2c(n1)oc1c(N3C=CN(C([2H])(C)C)[C@@H]3C)c(C)ccc12.
What is the InChIKey of 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
The InChIKey is PKZRNTSBDJQFJL-CCLSQIISSA-N. The full InChI is InChI=1S/C22H27N3O/c1-13(2)19-10-9-18-17-8-7-15(5)20(21(17)26-22(18)23-19)25-12-11-24(14(3)4)16(25)6/h7-14,16H,1-6H3/t16-/m0/s1/i13D,14D.
What are the key properties of 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine?
2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine has a molecular weight of 351.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-deuteriopropan-2-yl)-8-[(2S)-3-(2-deuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine is sourced from PubChem (CID 118083747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).