3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one

C195H132N24O15S2 — CID 141486231

IUPAC3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1(C2(c3cc4ccccc4s3)N(C3Oc4ccccc4O3)C3=C(C4COc5ccccc5O4)C(c4cc5ccccc5[nH]4)(C4CC5CCN4CC5)C(c4ccc5ccccc5n4)(c4[nH]cc5ccccc45)N(c4nc5ccccc5s4)C3(c3nc4ccccc4o3)C2(c2cccc3onnc23)C2NCCc3ccccc32)OC2(c3nccc4ccccc34)C(c3nc4ccccc4[nH]3)(C3C=Cc4ccccc4O3)C(c3cc4ccccc4nn3)(C3C=Cc4ccccc4O3)C(c3cnc4ccccc4n3)(c3ccn4ccccc34)N(c3cc4ccccc4o3)C2(c2cccc3nonc23)C1(c1cc(=O)c2ccccc2o1)c1n[nH]c2ccccc12
InChIInChI=1S/C195H132N24O15S2/c220-146-109-168(226-151-77-31-16-58-129(146)151)187(175-128-57-15-20-64-137(128)208-211-175)192(132-60-41-71-144-172(132)213-234-212-144)195(177-126-55-13-2-44-115(126)93-98-197-177,188(180-203-140-67-23-24-68-141(140)204-180,167-91-88-118-47-8-28-74-148(118)225-167)186(163-106-120-49-6-19-63-136(120)207-209-163,166-90-87-117-46-7-27-73-147(117)224-166)189(130-96-102-215-99-40-39-72-145(130)215,164-111-198-138-65-21-22-66-139(138)202-164)218(192)170-108-122-51-10-29-75-149(122)227-170)233-194(187,133-104-121-50-9-30-76-150(121)228-179(133)221)193(169-107-123-52-11-37-84-159(123)235-169)185(131-59-42-83-157-173(131)210-214-232-157,174-125-54-12-1-43-114(125)92-97-196-174)191(181-205-142-69-25-32-78-152(142)229-181)178(217(193)183-230-155-81-35-36-82-156(155)231-183)171(158-112-222-153-79-33-34-80-154(153)223-158)184(165-103-113-94-100-216(165)101-95-113,162-105-119-48-5-18-62-135(119)201-162)190(176-127-56-14-3-53-124(127)110-199-176,161-89-86-116-45-4-17-61-134(116)200-161)219(191)182-206-143-70-26-38-85-160(143)236-182/h1-91,93,96,98-99,102,104-111,113,158,165-167,174,183,196,199,201H,92,94-95,97,100-101,103,112H2,(H,203,204)(H,208,211)
InChIKeyVEEQIDVKLBFBCF-UHFFFAOYSA-N
MW3115.49 g/mol
LogP37.59
Rot. Bonds24

About 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one

3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one (PubChem CID 141486231) has the molecular formula C195H132N24O15S2 and a molecular weight of 3115.49 g/mol. Its IUPAC name is 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one.

Molecular Properties

Compound Name3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one
PubChem CID141486231
Molecular FormulaC195H132N24O15S2
Molecular Weight3115.49 g/mol
Exact Mass3112.97
IUPAC Name3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one
SMILESO=c1oc2ccccc2cc1C1(C2(c3cc4ccccc4s3)N(C3Oc4ccccc4O3)C3=C(C4COc5ccccc5O4)C(c4cc5ccccc5[nH]4)(C4CC5CCN4CC5)C(c4ccc5ccccc5n4)(c4[nH]cc5ccccc45)N(c4nc5ccccc5s4)C3(c3nc4ccccc4o3)C2(c2cccc3onnc23)C2NCCc3ccccc32)OC2(c3nccc4ccccc34)C(c3nc4ccccc4[nH]3)(C3C=Cc4ccccc4O3)C(c3cc4ccccc4nn3)(C3C=Cc4ccccc4O3)C(c3cnc4ccccc4n3)(c3ccn4ccccc34)N(c3cc4ccccc4o3)C2(c2cccc3nonc23)C1(c1cc(=O)c2ccccc2o1)c1n[nH]c2ccccc12
InChIInChI=1S/C195H132N24O15S2/c220-146-109-168(226-151-77-31-16-58-129(146)151)187(175-128-57-15-20-64-137(128)208-211-175)192(132-60-41-71-144-172(132)213-234-212-144)195(177-126-55-13-2-44-115(126)93-98-197-177,188(180-203-140-67-23-24-68-141(140)204-180,167-91-88-118-47-8-28-74-148(118)225-167)186(163-106-120-49-6-19-63-136(120)207-209-163,166-90-87-117-46-7-27-73-147(117)224-166)189(130-96-102-215-99-40-39-72-145(130)215,164-111-198-138-65-21-22-66-139(138)202-164)218(192)170-108-122-51-10-29-75-149(122)227-170)233-194(187,133-104-121-50-9-30-76-150(121)228-179(133)221)193(169-107-123-52-11-37-84-159(123)235-169)185(131-59-42-83-157-173(131)210-214-232-157,174-125-54-12-1-43-114(125)92-97-196-174)191(181-205-142-69-25-32-78-152(142)229-181)178(217(193)183-230-155-81-35-36-82-156(155)231-183)171(158-112-222-153-79-33-34-80-154(153)223-158)184(165-103-113-94-100-216(165)101-95-113,162-105-119-48-5-18-62-135(119)201-162)190(176-127-56-14-3-53-124(127)110-199-176,161-89-86-116-45-4-17-61-134(116)200-161)219(191)182-206-143-70-26-38-85-160(143)236-182/h1-91,93,96,98-99,102,104-111,113,158,165-167,174,183,196,199,201H,92,94-95,97,100-101,103,112H2,(H,203,204)(H,208,211)
InChIKeyVEEQIDVKLBFBCF-UHFFFAOYSA-N
XLogP37.59
TPSA450.61 Ų
H-Bond Donors5
H-Bond Acceptors37
Rotatable Bonds24
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003115.49
LogP ≤ 537.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one with MolForge

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Related Compounds

5-[5-[3-[3-[3-[4-[7-[4-[3-[3-[3-(2,3-dihydro-1-benzofuran-2-yl)-1-benzofuran-2-yl]-2,3-dihydro-1H-isoindol-1-yl]-1H-indol-2-yl]-1H-indazol-3-yl]-1H-benzimidazol-2-yl]quinazolin-2-yl]isoquinolin-1-yl]quinolin-2-yl]-2H-1,4-benzodioxin-3-yl]-1,3-benzothiazol-2-yl]-4-(1,3-thiazol-2-yl)-1,2-oxazole
CID 91608341
2-[10a-benzo[a]thianthren-1-yl-8-(1,3-benzodioxol-2-yl)-1-[3-(1-benzofuran-2-yl)-4-(furan-2-yl)-6-(1H-indol-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenazin-1-yl]-10-(1,2,3-benzothiadiazol-4-yl)-9a-(1,3-benzothiazol-2-yl)-9-(1H-benzotriazol-4-yl)-2-(9H-carbazol-1-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-(1H-imidazol-2-yl)-9-(1H-indazol-3-yl)-7-indolizin-1-yl-4-isoquinolin-1-yl-3-(1,2-oxazol-3-yl)-6-phthalazin-1-yl-8-(7H-purin-2-yl)-5-(2H-pyran-2-yl)-5-pyrazin-2-yl-5a-(1H-pyrazol-3-yl)-1-pyridazin-3-yl-2-pyridin-2-yl-5-pyrimidin-2-yl-3-quinazolin-2-yl-6-quinolin-2-yl-4a-(1,3-thiazol-2-yl)phenothiazin-4-yl]-1,3-oxazole
CID 141224057
2-[8-(1-benzofuran-2-yl)-4a-(1-benzothiophen-2-yl)-7-(1H-benzotriazol-4-yl)-6-(furan-2-yl)-4,8-bis(1H-indol-2-yl)-6-isoquinolin-1-yl-4-(1,2-oxazol-3-yl)-3-pyrazin-2-yl-8a-(1H-pyrazol-3-yl)-3-pyridazin-3-yl-2-pyridin-2-yl-2-pyrimidin-2-yl-7-quinolin-2-yl-1-(3-quinoxalin-2-yl-1H-pyrrol-2-yl)-5-thiophen-2-ylquinolin-5-yl]-1,3-oxazole
CID 141247465
2-[3-(1,3-benzothiazol-2-yl)-1-(9H-carbazol-1-yl)-5-cinnolin-3-yl-4-dibenzofuran-1-yl-2-(1H-imidazo[4,5-b]pyridin-2-yl)-2-(9H-pyrido[3,4-b]indol-1-yl)imidazolidin-4-yl]-1,3-benzoxazole
CID 141390086
2-[2-[4-acridin-1-yl-5-(9H-carbazol-1-yl)-6-cinnolin-3-ylpyrimidin-2-yl]-8a-(1H-benzimidazol-2-yl)-1-[3-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-2-(1H-benzotriazol-4-yl)-1-(furan-2-yl)-3-(1H-indol-2-yl)-4-(1H-pyrazol-3-yl)-5-quinoxalin-2-yl-5-thiophen-2-ylpyrrolidin-2-yl]-5-(2,3-dihydro-1H-isoindol-1-yl)-4a-(1H-imidazo[4,5-b]pyridin-2-yl)-7-(1H-indazol-3-yl)-4-(1H-indol-2-yl)-8-(2H-isoindol-1-yl)-6-isoquinolin-1-yl-5-(oxadiazol-4-yl)-4-(1,2-oxazol-3-yl)-6-(1,3-oxazol-2-yl)-3-pyrazin-2-yl-3-pyridazin-3-yl-2-pyridin-2-yl-7-quinolin-2-ylquinolin-8-yl]-1,3-benzoxazole
CID 141734411
4-[7-(1H-benzimidazol-2-yl)-6-(1-benzofuran-2-yl)-4,5-di(cinnolin-3-yl)-3-[6-(furan-2-yl)-4-(1,2-oxazol-3-yl)-1-pyrazin-2-yl-3-(1H-pyrazol-3-yl)-7-(1H-tetrazol-5-yl)-5-thiophen-2-yl-2-(1H-triazol-4-yl)indazol-3-yl]-1-(1H-indol-2-yl)-3-isoquinolin-1-yl-6-(1,3-oxazol-2-yl)-4-(1H-pyrrol-2-yl)-3a-quinolin-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-5-(1,2-thiazol-3-yl)-7a-(1,3-thiazol-2-yl)indazol-7-yl]oxadiazole
CID 154638029
1,7a-dihydro-2,1,3-benzothiadiazole;1,2,3,5,6,7,8,8a-octahydroindolizine;1-azabicyclo[3.3.1]nonane;8-azabicyclo[3.2.1]octane;1-benzofuran;1-benzothiophene;2H-benzotriazole;10H-chromeno[3,2-b]pyridine;3,4-dihydro-2H-chromene;3,4-dihydro-1H-isochromene;furan;imidazo[1,2-a]pyridine;1H-imidazole;1H-indazole;1H-indole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;bis(5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline);1,2,3,4-tetrahydroisoquinoline;1,2,4,5-tetrazine;2H-tetrazole;1,2,4-thiadiazole;1,2,5-thiadiazole;bis(1,3,4-thiadiazole);1,2-thiazole;1,3-thiazole;thiophene;1,2,4-triazine;1,3,5-triazine;bis(1H-1,2,4-triazole);2H-triazole
CID 157062903
bis(2-methyl-1H-benzimidazole);5-methyl-1,3-benzodioxole;2-methyl-1-benzofuran;3-methyl-1-benzofuran;2-methyl-1,3-benzothiazole;3-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;2-methyl-1H-indole;3-methyl-1H-indole;5-methylisoquinoline;8-methylisoquinoline;2-methylnaphthalene;2-methylpyrazine;3-methylpyridazine;4-methylpyridazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methylpyrimidine;4-methylpyrimidine;5-methylpyrimidine;bis(3-methylquinoline);4-methylquinoline;5-methylquinoline;8-methylquinoline;2-methyl-1,3,5-triazine;toluene
CID 157388765
2-methyl-1H-benzimidazole;5-methyl-1,3-benzodioxole;2-methyl-1,3-benzothiazole;2-methyl-1-benzothiophene;2-methyl-1,3-benzoxazole;3-methyl-1,2-benzoxazole;1-methyl-4,5-dihydroimidazole;2-methyl-1,5-dihydropyrazole;1-methyl-2,3-dihydropyrrole;2-methyl-1,4-dioxane;bis(4-methyl-1,3-dioxane);2-methylfuran;5-methyl-1H-imidazole;1-methylimidazolidine;3-methyl-2H-indazole;3-methylisoquinoline;4-methylmorpholine;2-methyl-1,3,4-oxadiazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylphthalazine;1-methylpiperazine;1-methylpiperidine;2-methylpyrazine;5-methyl-1H-pyrazole;1-methylpyrazolidine;3-methylpyridazine;2-methylpyridine;2-methylpyrimidine;2-methyl-1H-pyrrole;2-methylquinazoline;2-methylquinoline;2-methylquinoxaline;2-methyl-1,3,4-thiadiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;2-methylthiophene;2-methyl-1,3,5-triazine;1-methyl-1,2,4-triazole
CID 157446176
2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;3-tert-butyl-1,2-benzothiazole;2-tert-butyl-1,3-benzoxazole;3-tert-butyl-1,2-benzoxazole;6-tert-butyl-5H-cyclopenta[c]pyridine;2-tert-butylfuro[3,2-c]pyridine;3-tert-butylfuro[3,4-c]pyridine;3-tert-butyl-2H-indazole;2-tert-butylpyrrolo[3,4-c]pyridine;2-tert-butylthieno[3,2-c]pyridine;3-tert-butylthieno[3,4-c]pyridine
CID 157574243
3H-benzo[e]benzimidazole;benzo[e][1,3]benzothiazole;benzo[e][1,3]benzoxazole;1-benzofuran;1-benzothiophene;bis(cyclopenta-1,3-diene);1,2-dihydroindol-3-one;1,2-dihydropyrrolo[2,3-b]pyridin-3-one;5H-[1,3]dioxolo[4,5-f]benzimidazole;furan;1H-indene;2H-indene;isoquinoline;naphthalene;1,2-oxazole;1,3-oxazole;pteridine;pyrazine;pyridazine;pyridine;pyrido[2,3-d]pyrimidine;pyrido[3,2-d]pyrimidine;pyrido[3,4-d]pyrimidine;pyrido[4,3-d]pyrimidine;pyrimidine;3H-pyrrole;7H-pyrrolo[3,4-d]pyrimidine;quinazoline;quinoline;quinoxaline;thiophene;2H-triazole;4H-triazole
CID 157599864
1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine
CID 158014501

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one?
The IUPAC name of 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one (CID 141486231) is 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one.
What is the SMILES notation for 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one?
The canonical SMILES for 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one is O=c1oc2ccccc2cc1C1(C2(c3cc4ccccc4s3)N(C3Oc4ccccc4O3)C3=C(C4COc5ccccc5O4)C(c4cc5ccccc5[nH]4)(C4CC5CCN4CC5)C(c4ccc5ccccc5n4)(c4[nH]cc5ccccc45)N(c4nc5ccccc5s4)C3(c3nc4ccccc4o3)C2(c2cccc3onnc23)C2NCCc3ccccc32)OC2(c3nccc4ccccc34)C(c3nc4ccccc4[nH]3)(C3C=Cc4ccccc4O3)C(c3cc4ccccc4nn3)(C3C=Cc4ccccc4O3)C(c3cnc4ccccc4n3)(c3ccn4ccccc34)N(c3cc4ccccc4o3)C2(c2cccc3nonc23)C1(c1cc(=O)c2ccccc2o1)c1n[nH]c2ccccc12.
What is the InChIKey of 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one?
The InChIKey is VEEQIDVKLBFBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C195H132N24O15S2/c220-146-109-168(226-151-77-31-16-58-129(146)151)187(175-128-57-15-20-64-137(128)208-211-175)192(132-60-41-71-144-172(132)213-234-212-144)195(177-126-55-13-2-44-115(126)93-98-197-177,188(180-203-140-67-23-24-68-141(140)204-180,167-91-88-118-47-8-28-74-148(118)225-167)186(163-106-120-49-6-19-63-136(120)207-209-163,166-90-87-117-46-7-27-73-147(117)224-166)189(130-96-102-215-99-40-39-72-145(130)215,164-111-198-138-65-21-22-66-139(138)202-164)218(192)170-108-122-51-10-29-75-149(122)227-170)233-194(187,133-104-121-50-9-30-76-150(121)228-179(133)221)193(169-107-123-52-11-37-84-159(123)235-169)185(131-59-42-83-157-173(131)210-214-232-157,174-125-54-12-1-43-114(125)92-97-196-174)191(181-205-142-69-25-32-78-152(142)229-181)178(217(193)183-230-155-81-35-36-82-156(155)231-183)171(158-112-222-153-79-33-34-80-154(153)223-158)184(165-103-113-94-100-216(165)101-95-113,162-105-119-48-5-18-62-135(119)201-162)190(176-127-56-14-3-53-124(127)110-199-176,161-89-86-116-45-4-17-61-134(116)200-161)219(191)182-206-143-70-26-38-85-160(143)236-182/h1-91,93,96,98-99,102,104-111,113,158,165-167,174,183,196,199,201H,92,94-95,97,100-101,103,112H2,(H,203,204)(H,208,211).
What are the key properties of 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one?
3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one has a molecular weight of 3115.49 g/mol, XLogP of 37.59, 24 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(1-azabicyclo[2.2.2]octan-2-yl)-1-(1,3-benzodioxol-2-yl)-4-(1,3-benzothiazol-2-yl)-2-(1-benzothiophen-2-yl)-3-(1,2,3-benzoxadiazol-4-yl)-3a-(1,3-benzoxazol-2-yl)-7-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-(1H-indol-2-yl)-5-(2H-isoindol-1-yl)-5-quinolin-2-yl-3-(1,2,3,4-tetrahydroisoquinolin-1-yl)pyrrolo[3,2-b]pyridin-2-yl]-7-(1H-benzimidazol-2-yl)-4-(1-benzofuran-2-yl)-3a-(2,1,3-benzoxadiazol-4-yl)-6,7-bis(2H-chromen-2-yl)-6-cinnolin-3-yl-3-(1H-indazol-3-yl)-5-indolizin-1-yl-7a-isoquinolin-1-yl-3-(4-oxochromen-2-yl)-5-quinoxalin-2-ylfuro[3,2-b]pyridin-2-yl]chromen-2-one is sourced from PubChem (CID 141486231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).