6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole

C18H22N4 — CID 158755092

IUPAC6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])(C)N1C=CN(c2c(C)ccc3c2nc2n3C=CC2)[C@H]1C
InChIInChI=1S/C18H22N4/c1-12(2)20-10-11-21(14(20)4)18-13(3)7-8-15-17(18)19-16-6-5-9-22(15)16/h5,7-12,14H,6H2,1-4H3/t14-/m0/s1/i1D3,12D/t12?,14-
InChIKeyAJMIQVZXQKZKRP-UXNCKPPHSA-N
MW298.43 g/mol
LogP3.72
Rot. Bonds3

About 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole

6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole (PubChem CID 158755092) has the molecular formula C18H22N4 and a molecular weight of 298.43 g/mol. Its IUPAC name is 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole
PubChem CID158755092
Molecular FormulaC18H22N4
Molecular Weight298.43 g/mol
Exact Mass298.21
IUPAC Name6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])(C)N1C=CN(c2c(C)ccc3c2nc2n3C=CC2)[C@H]1C
InChIInChI=1S/C18H22N4/c1-12(2)20-10-11-21(14(20)4)18-13(3)7-8-15-17(18)19-16-6-5-9-22(15)16/h5,7-12,14H,6H2,1-4H3/t14-/m0/s1/i1D3,12D/t12?,14-
InChIKeyAJMIQVZXQKZKRP-UXNCKPPHSA-N
XLogP3.72
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-methyl-9-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole
CID 162296833
7-methyl-6-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole
CID 162285327
2-[(2S)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methyl-2H-imidazol-1-yl]-1-methyl-6-[(2R)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]pyridin-1-ium
CID 159407092
7-methyl-8-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole
CID 162285393
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
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
5-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-6-methyl-3H-pyrrolo[1,2-a]benzimidazole
CID 158808145
1-(2-deuteriopropan-2-yl)-2-methyl-3-(3-methyldibenzofuran-4-yl)-2H-imidazole;2-methyl-3-(3-methyldibenzofuran-4-yl)-1-phenyl-2H-imidazo[4,5-b]pyrazine;2-methyl-1-(3-methyldibenzofuran-4-yl)-3-phenyl-2H-imidazo[4,5-b]pyridine;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-imidazole
CID 162297075
1-[(2S)-2,3-dimethyl-2H-benzimidazol-1-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;1-[(2S)-2,3-dimethyl-2H-imidazol-1-yl]-2-methyl-11H-indolo[1,2-a]benzimidazole;6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-benzimidazol-1-yl]-4H-imidazo[1,2-a]indole;6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-4H-imidazo[1,2-a]indole;6-methyl-5-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-benzimidazol-1-yl]-4H-imidazo[1,2-a]indole;6-methyl-5-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyrazin-1-yl]-4H-imidazo[1,2-a]indole;6-methyl-5-[(2S)-2-methyl-1-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-3-yl]-4H-imidazo[1,2-a]indole;6-methyl-5-[(2R)-2-methyl-3-(trideuteriomethyl)-2H-imidazo[4,5-b]pyridin-1-yl]-4H-imidazo[1,2-a]indole
CID 158022481
7-methyl-8-[(2S)-2-methyl-3-phenyl-2H-benzimidazol-1-yl]-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[(2S)-2-methyl-1-phenyl-2H-imidazo[4,5-b]pyrazin-3-yl]-11H-indolo[1,2-a]benzimidazole;2-methyl-1-(7-methyl-3H-pyrrolo[1,2-a]benzimidazol-6-yl)spiro[2H-indole-3,1'-cyclohexane];7-methyl-8-(2-methylspiro[2H-indole-3,1'-cyclohexane]-1-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[(2S)-2-methyl-3-(trideuteriomethyl)-2H-imidazol-1-yl]-11H-indolo[1,2-a]benzimidazole;1-(7-methyl-3H-pyrrolo[1,2-a]benzimidazol-6-yl)spiro[2H-pyrrolo[2,3-b]pyridine-3,1'-cyclohexane];7-methyl-8-(1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-6-(1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-3H-pyrrolo[1,2-a]benzimidazole
CID 162285391
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-[(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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole?
The IUPAC name of 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole (CID 158755092) is 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole.
What is the SMILES notation for 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole?
The canonical SMILES for 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole is [2H]C([2H])([2H])C([2H])(C)N1C=CN(c2c(C)ccc3c2nc2n3C=CC2)[C@H]1C.
What is the InChIKey of 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole?
The InChIKey is AJMIQVZXQKZKRP-UXNCKPPHSA-N. The full InChI is InChI=1S/C18H22N4/c1-12(2)20-10-11-21(14(20)4)18-13(3)7-8-15-17(18)19-16-6-5-9-22(15)16/h5,7-12,14H,6H2,1-4H3/t14-/m0/s1/i1D3,12D/t12?,14-.
What are the key properties of 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole?
6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole has a molecular weight of 298.43 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-5-[(2S)-2-methyl-3-(1,1,1,2-tetradeuteriopropan-2-yl)-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole is sourced from PubChem (CID 158755092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).