1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone

C135H139N31O8S — CID 162064344

IUPAC1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.CC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)cs2)CC1.CC(C)n1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)cn1.CCn1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c1.CN1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.Cn1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c1
InChIInChI=1S/C25H28N6O2.C25H28N6OS.C23H24N6O2.C21H21N5O.C21H20N4O.C20H18N4O/c2*1-16(2)31-8-6-17(7-9-31)25-27-23(15-33-25)24(32)12-21-11-20-10-18(4-5-19(20)13-26-21)22-14-30(3)29-28-22;1-28-7-5-15(6-8-28)23-25-21(14-31-23)22(30)11-19-10-18-9-16(3-4-17(18)12-24-19)20-13-29(2)27-26-20;1-14(2)26-12-18(10-24-26)21(27)8-19-7-17-6-15(4-5-16(17)9-23-19)20-11-22-13-25(20)3;1-3-25-7-6-17(13-25)21(26)10-19-9-18-8-15(4-5-16(18)11-23-19)20-12-22-14-24(20)2;1-23-6-5-16(12-23)20(25)9-18-8-17-7-14(3-4-15(17)10-22-18)19-11-21-13-24(19)2/h2*4-5,10-11,13-17H,6-9,12H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;4-7,9-14H,8H2,1-3H3;4-9,11-14H,3,10H2,1-2H3;3-8,10-13H,9H2,1-2H3
InChIKeyZAGIWKCAQKDNHM-UHFFFAOYSA-N
MW2355.87 g/mol
LogP22.90
Rot. Bonds31

About 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone

1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 162064344) has the molecular formula C135H139N31O8S and a molecular weight of 2355.87 g/mol. Its IUPAC name is 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID162064344
Molecular FormulaC135H139N31O8S
Molecular Weight2355.87 g/mol
Exact Mass2354.11
IUPAC Name1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.CC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)cs2)CC1.CC(C)n1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)cn1.CCn1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c1.CN1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.Cn1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c1
InChIInChI=1S/C25H28N6O2.C25H28N6OS.C23H24N6O2.C21H21N5O.C21H20N4O.C20H18N4O/c2*1-16(2)31-8-6-17(7-9-31)25-27-23(15-33-25)24(32)12-21-11-20-10-18(4-5-19(20)13-26-21)22-14-30(3)29-28-22;1-28-7-5-15(6-8-28)23-25-21(14-31-23)22(30)11-19-10-18-9-16(3-4-17(18)12-24-19)20-13-29(2)27-26-20;1-14(2)26-12-18(10-24-26)21(27)8-19-7-17-6-15(4-5-16(17)9-23-19)20-11-22-13-25(20)3;1-3-25-7-6-17(13-25)21(26)10-19-9-18-8-15(4-5-16(18)11-23-19)20-12-22-14-24(20)2;1-23-6-5-16(12-23)20(25)9-18-8-17-7-14(3-4-15(17)10-22-18)19-11-21-13-24(19)2/h2*4-5,10-11,13-17H,6-9,12H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;4-7,9-14H,8H2,1-3H3;4-9,11-14H,3,10H2,1-2H3;3-8,10-13H,9H2,1-2H3
InChIKeyZAGIWKCAQKDNHM-UHFFFAOYSA-N
XLogP22.90
TPSA427.70 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds31
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002355.87
LogP ≤ 522.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

Analyze 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone with MolForge

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Related Compounds

CID 162249761
CID 162249761
1-(2-Cyclohexyl-1,3-oxazol-4-yl)-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;1-[2-[3-(dimethylamino)azetidin-1-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-[1-(2-fluoroethyl)piperidin-4-yl]-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone
CID 157791987
Butane;chromen-4-one;ethane;furan;isoquinoline;methane;1-methylimidazole;1-methylindole;1-methylpyrazole;1-methylpyridin-4-one;1-methylpyrrole;1,3-oxazole;pyran-4-one;pyrazine;pyridazine;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,3-thiazole;thiophene
CID 159451488
2-[6-(5-Fluoro-3-pyridinyl)isoquinolin-3-yl]-1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(5-fluoro-3-pyridinyl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-oxazol-4-yl)ethanone;1-(7-fluoro-6-pyridin-3-ylisoquinolin-3-yl)-3-piperidin-1-ylpropan-2-one;2-[6-[6-[(1-methylpiperidin-4-yl)amino]pyrazin-2-yl]isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-(6-pyridin-3-ylisoquinolin-3-yl)ethanone;1-(2-piperidin-4-yl-1,3-oxazol-4-yl)-2-(6-pyridin-3-ylisoquinolin-3-yl)ethanone
CID 159655171
1-[2-[3-(Dimethylamino)azetidin-1-yl]-1,3-thiazol-5-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-oxazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;1-[2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-yl]-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-(2-piperidin-4-yl-1,3-thiazol-4-yl)ethanone;2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone
CID 159876084
4-cyclopenta-1,3-dien-1-yl-2-methyl-1,3-oxazole;bis(4-cyclopenta-1,4-dien-1-yl-2-methyl-1,3-oxazole);4-(furan-2-yl)-2-methyl-1,3-oxazole;methane;2-(2-methyl-1,3-oxazol-4-yl)-1,3,4-oxadiazole;2-methyl-4-(1,3-oxazol-2-yl)-1,3-oxazole;2-methyl-4-(1,3-oxazol-5-yl)-1,3-oxazole;bis(2-methyl-4-phenyl-1,3-oxazole);2-methyl-4-pyrazin-2-yl-1,3-oxazole;bis(2-methyl-4-pyridin-2-yl-1,3-oxazole);2-methyl-4-pyridin-4-yl-1,3-oxazole;2-methyl-4-pyrimidin-2-yl-1,3-oxazole;2-methyl-4-pyrimidin-4-yl-1,3-oxazole;2-methyl-4-(3H-pyrrol-2-yl)-1,3-oxazole;2-methyl-4-(1,3-thiazol-2-yl)-1,3-oxazole;2-methyl-4-thiophen-2-yl-1,3-oxazole
CID 159888905
2-[6-(2,3-Dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(5-methylthiophen-2-yl)ethanone;2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;2-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]ethanone;1-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]-3-pyrrol-1-ylpropan-2-one;1-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 161237807
1-(1,5-Dimethylpyrrol-2-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(2-methyl-1,3-oxazol-4-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methyl-1,3-oxazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(5-methyl-1,3-oxazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(2-methyl-1,3-thiazol-4-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(4-methyl-1,3-thiazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(5-methyl-1,3-thiazol-2-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methyl-1,2,4-triazol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(2-propan-2-yl-1,3-oxazol-4-yl)ethanone
CID 161616033
1-(2-Cyclohexyl-1,3-oxazol-4-yl)-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;1-[1-(1-methylpiperidin-4-yl)triazol-4-yl]-2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone;2-[6-(5-methyl-1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]-1-[1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]ethanone;2-[6-(3-propan-2-ylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone
CID 161917409

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone (CID 162064344) is 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone is CC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.CC(C)N1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)cs2)CC1.CC(C)n1cc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)cn1.CCn1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c1.CN1CCC(c2nc(C(=O)Cc3cc4cc(-c5cn(C)nn5)ccc4cn3)co2)CC1.Cn1ccc(C(=O)Cc2cc3cc(-c4cncn4C)ccc3cn2)c1.
What is the InChIKey of 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is ZAGIWKCAQKDNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2.C25H28N6OS.C23H24N6O2.C21H21N5O.C21H20N4O.C20H18N4O/c2*1-16(2)31-8-6-17(7-9-31)25-27-23(15-33-25)24(32)12-21-11-20-10-18(4-5-19(20)13-26-21)22-14-30(3)29-28-22;1-28-7-5-15(6-8-28)23-25-21(14-31-23)22(30)11-19-10-18-9-16(3-4-17(18)12-24-19)20-13-29(2)27-26-20;1-14(2)26-12-18(10-24-26)21(27)8-19-7-17-6-15(4-5-16(17)9-23-19)20-11-22-13-25(20)3;1-3-25-7-6-17(13-25)21(26)10-19-9-18-8-15(4-5-16(18)11-23-19)20-12-22-14-24(20)2;1-23-6-5-16(12-23)20(25)9-18-8-17-7-14(3-4-15(17)10-22-18)19-11-21-13-24(19)2/h2*4-5,10-11,13-17H,6-9,12H2,1-3H3;3-4,9-10,12-15H,5-8,11H2,1-2H3;4-7,9-14H,8H2,1-3H3;4-9,11-14H,3,10H2,1-2H3;3-8,10-13H,9H2,1-2H3.
What are the key properties of 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone?
1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 2355.87 g/mol, XLogP of 22.90, 31 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrrol-3-yl)-2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-methylpyrrol-3-yl)ethanone;2-[6-(3-methylimidazol-4-yl)isoquinolin-3-yl]-1-(1-propan-2-ylpyrazol-4-yl)ethanone;1-[2-(1-methylpiperidin-4-yl)-1,3-oxazol-4-yl]-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-oxazol-4-yl]ethanone;2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]-1-[2-(1-propan-2-ylpiperidin-4-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 162064344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).