8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

C83H66N12O4+4 — CID 158367919

IUPAC8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1-c1cccn[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1n(C)cc[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1nccc[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-n1ccc[n+]1C
InChIInChI=1S/C21H18N3O.2C21H16N3O.C20H16N3O/c1-13-8-9-16-18-15-7-5-4-6-14(15)12-22-20(18)25-19(16)17(13)21-23(2)10-11-24(21)3;1-13-8-9-16-18-15-7-4-3-6-14(15)12-23-21(18)25-19(16)17(13)20-22-10-5-11-24(20)2;1-13-9-10-16-19-15-7-4-3-6-14(15)12-22-21(19)25-20(16)18(13)17-8-5-11-23-24(17)2;1-13-8-9-16-17-15-7-4-3-6-14(15)12-21-20(17)24-19(16)18(13)23-11-5-10-22(23)2/h4-12H,1-3H3;2*3-12H,1-2H3;3-12H,1-2H3/q4*+1
InChIKeyCVAWGTWEBGFYSV-UHFFFAOYSA-N
MW1295.52 g/mol
LogP16.99
Rot. Bonds4

About 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline

8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 158367919) has the molecular formula C83H66N12O4+4 and a molecular weight of 1295.52 g/mol. Its IUPAC name is 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
PubChem CID158367919
Molecular FormulaC83H66N12O4+4
Molecular Weight1295.52 g/mol
Exact Mass1294.53
IUPAC Name8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
SMILESCc1ccc2c(oc3ncc4ccccc4c32)c1-c1cccn[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1n(C)cc[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1nccc[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-n1ccc[n+]1C
InChIInChI=1S/C21H18N3O.2C21H16N3O.C20H16N3O/c1-13-8-9-16-18-15-7-5-4-6-14(15)12-22-20(18)25-19(16)17(13)21-23(2)10-11-24(21)3;1-13-8-9-16-18-15-7-4-3-6-14(15)12-23-21(18)25-19(16)17(13)20-22-10-5-11-24(20)2;1-13-9-10-16-19-15-7-4-3-6-14(15)12-22-21(19)25-20(16)18(13)17-8-5-11-23-24(17)2;1-13-8-9-16-17-15-7-4-3-6-14(15)12-21-20(17)24-19(16)18(13)23-11-5-10-22(23)2/h4-12H,1-3H3;2*3-12H,1-2H3;3-12H,1-2H3/q4*+1
InChIKeyCVAWGTWEBGFYSV-UHFFFAOYSA-N
XLogP16.99
TPSA155.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001295.52
LogP ≤ 516.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline with MolForge

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Related Compounds

14-[[4-[1-[2-[2-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123895865
6-[7-(difluoromethyl)-1-[6-(methylcarbamoylamino)-2-pyridinyl]-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-3-yl]-2-[6-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(methylcarbamoyl)quinolin-5-yl]-3-(1-methylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-1,3-benzoxazole-4-carboxamide
CID 132181505
8-Butyl-8',8'-diethyl-4'-(trifluoromethyl)spiro[3-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene-14,7'-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene]
CID 145671466
22'-Methyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
CID 145671525
5-[(1S)-1-aminoethyl]-N-[(2,4-difluoro-3-methoxyphenyl)methyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide;[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(4-fluoro-1,3-dihydroisoindol-2-yl)methanone;[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(5-methyl-1,3-dihydroisoindol-2-yl)methanone;[5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-4-yl]-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl)methanone;5-[(1S)-1-aminoethyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(pyrimidin-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 157067687
8-[7-(Cyclopentylmethyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-(3-methyl-7-propan-2-ylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine
CID 157490556
[5-Fluoro-2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(2-methoxy-6-pyrimidin-2-ylphenyl)-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[4-methyl-2-(triazol-2-yl)phenyl]-[2-[5-(trifluoromethyl)pyrazin-2-yl]oxy-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 158325543
CID 158344229
CID 158344229
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-one;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-propan-2-ylimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 158559356
CID 159644123
CID 159644123
8-(7-Cyclopentyl-3-methylquinazolin-3-ium-4-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine;2,4-difluoro-7-methyl-8-[3-methyl-7-(3,3,3-trifluoro-2,2-dimethylpropyl)quinazolin-3-ium-4-yl]-[1]benzofuro[2,3-b]pyridine;8-[7-(2,2-dimethylpropyl)-3-methylquinazolin-3-ium-4-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine;2-fluoro-6,7-dimethyl-8-(3-methylquinazolin-3-ium-4-yl)-[1]benzofuro[2,3-b]pyridine
CID 159732573
(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[4,4-difluoro-3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1-yl]pentan-2-one;5-[2-[(1S)-1-[[2-(5,6-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-1-[[2-(5,7-difluoro-1H-indol-3-yl)acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-methyl-5-phenylmethoxy-1H-indol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-(4-methyl-1H-indol-3-yl)acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(2-propan-2-ylimidazol-1-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
CID 160065070

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline (CID 158367919) is 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1cccn[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1n(C)cc[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-c1nccc[n+]1C.Cc1ccc2c(oc3ncc4ccccc4c32)c1-n1ccc[n+]1C.
What is the InChIKey of 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is CVAWGTWEBGFYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N3O.2C21H16N3O.C20H16N3O/c1-13-8-9-16-18-15-7-5-4-6-14(15)12-22-20(18)25-19(16)17(13)21-23(2)10-11-24(21)3;1-13-8-9-16-18-15-7-4-3-6-14(15)12-23-21(18)25-19(16)17(13)20-22-10-5-11-24(20)2;1-13-9-10-16-19-15-7-4-3-6-14(15)12-22-21(19)25-20(16)18(13)17-8-5-11-23-24(17)2;1-13-8-9-16-17-15-7-4-3-6-14(15)12-21-20(17)24-19(16)18(13)23-11-5-10-22(23)2/h4-12H,1-3H3;2*3-12H,1-2H3;3-12H,1-2H3/q4*+1.
What are the key properties of 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline?
8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 1295.52 g/mol, XLogP of 16.99, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dimethylimidazol-1-ium-2-yl)-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyrazol-2-ium-1-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(2-methylpyridazin-2-ium-3-yl)-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methylpyrimidin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 158367919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).