2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole

C55H32N8OS — CID 141396579

IUPAC2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nccc5ccccc45)c(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)[nH]c(-c5cc6ccccc6[nH]5)c34)ccc2c1
InChIInChI=1S/C55H32N8OS/c1-4-16-33-30(13-1)27-28-56-50(33)46-44(40-26-25-31-14-2-5-17-34(31)57-40)45-47(49(54-61-38-21-9-11-23-42(38)64-54)48(46)53-59-36-19-7-8-20-37(36)60-53)52(55-62-39-22-10-12-24-43(39)65-55)63-51(45)41-29-32-15-3-6-18-35(32)58-41/h1-29,58,63H,(H,59,60)
InChIKeyHTRAWISYEBAXQH-UHFFFAOYSA-N
MW852.98 g/mol
LogP14.37
Rot. Bonds6

About 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole

2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole (PubChem CID 141396579) has the molecular formula C55H32N8OS and a molecular weight of 852.98 g/mol. Its IUPAC name is 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole
PubChem CID141396579
Molecular FormulaC55H32N8OS
Molecular Weight852.98 g/mol
Exact Mass852.24
IUPAC Name2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole
SMILESc1ccc2nc(-c3c(-c4nccc5ccccc45)c(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)[nH]c(-c5cc6ccccc6[nH]5)c34)ccc2c1
InChIInChI=1S/C55H32N8OS/c1-4-16-33-30(13-1)27-28-56-50(33)46-44(40-26-25-31-14-2-5-17-34(31)57-40)45-47(49(54-61-38-21-9-11-23-42(38)64-54)48(46)53-59-36-19-7-8-20-37(36)60-53)52(55-62-39-22-10-12-24-43(39)65-55)63-51(45)41-29-32-15-3-6-18-35(32)58-41/h1-29,58,63H,(H,59,60)
InChIKeyHTRAWISYEBAXQH-UHFFFAOYSA-N
XLogP14.37
TPSA124.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.98
LogP ≤ 514.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

1-cyclohexyl-3-propan-2-ylbenzene;1-cyclopentyl-3-propan-2-ylbenzene;2-methyl-4-propan-2-ylpyridine;2-methyl-6-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-methyl-2-propan-2-ylpyridine;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;1-(2-propan-2-ylphenyl)pyrrolidine;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-3-(trifluoromethyl)pyridine
CID 157464689
1-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]propan-2-one;2-[1,3-dimethyl-2-[3-(3-methyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetonitrile;phenyl 2-[1,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;propyl 2-[1,3-dimethyl-2-[3-(3-methyl-1H-benzimidazol-3-ium-2-yl)prop-2-enylidene]benzo[e]indol-1-yl]acetate;trifluoromethyl 2-[2-[(E,3E)-3-[1-(cyanomethyl)-1,3-dimethylbenzo[e]indol-2-ylidene]prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]acetate
CID 157809284
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
1H-benzimidazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzothiazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1,3-benzoxazol-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazo[4,5-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-piperidin-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-pyrrol-1-yl-1H-pyrrolo[3,2-b]pyridin-2-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 158306259
benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylnaphthalene;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159430087
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
2-(1-Benzothiophen-2-yl)pyridine;2-(9,9-diethylfluoren-2-yl)-1-phenylbenzimidazole;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;2-phenylpyridine;2-quinolin-2-ylquinoline;2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160455830
2-(1-benzothiophen-2-yl)pyridine;2-[3,5-bis(trifluoromethyl)phenyl]pyridine;2-(2,4-difluorophenyl)-N,N-dimethylpyridin-4-amine;2-(2,4-difluorophenyl)-4-methoxypyridine;2-(2,4-difluorophenyl)pyridine;4,7-diphenylbenzo[h]quinoline;9-ethyl-2-(1-phenylbenzimidazol-2-yl)carbazole;2-(5-methylthiophen-2-yl)pyridine;2-naphthalen-1-yl-1,3-benzoxazole;2-phenyl-1,3-benzothiazole;bis(2-phenylpyridine);2-thiophen-2-yl-5-(trifluoromethyl)pyridine
CID 160694799
1-cyclopentyl-3-propan-2-ylbenzene;2-propan-2-yl-1H-benzimidazole;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1-benzothiophene;2-propan-2-yl-1,3-benzoxazole;2-propan-2-ylimidazo[1,2-a]pyridine;1-propan-2-ylisoquinoline;3-propan-2-ylisoquinoline;2-propan-2-ylquinazoline;3-propan-2-ylquinoline;4-propan-2-ylquinoline;2-propan-2-ylquinoxaline;2-propan-2-yl-[1,3]thiazolo[4,5-b]pyridine;2-propan-2-yl-[1,3]thiazolo[4,5-c]pyridine;2-propan-2-yl-[1,3]thiazolo[5,4-c]pyridine;2-propan-2-yl-4-(trifluoromethyl)pyridine;2-propan-2-yl-6-(trifluoromethyl)pyridine;3-propan-2-yl-5-(trifluoromethyl)pyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 161044231
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161805195
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-[4-[3,5-bis[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-naphthalen-1-ylphenyl]-1,3-benzothiazole;2-[3-[4-[3,5-bis[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 161843635

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole?
The IUPAC name of 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole (CID 141396579) is 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole is c1ccc2nc(-c3c(-c4nccc5ccccc45)c(-c4nc5ccccc5[nH]4)c(-c4nc5ccccc5o4)c4c(-c5nc6ccccc6s5)[nH]c(-c5cc6ccccc6[nH]5)c34)ccc2c1.
What is the InChIKey of 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole?
The InChIKey is HTRAWISYEBAXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N8OS/c1-4-16-33-30(13-1)27-28-56-50(33)46-44(40-26-25-31-14-2-5-17-34(31)57-40)45-47(49(54-61-38-21-9-11-23-42(38)64-54)48(46)53-59-36-19-7-8-20-37(36)60-53)52(55-62-39-22-10-12-24-43(39)65-55)63-51(45)41-29-32-15-3-6-18-35(32)58-41/h1-29,58,63H,(H,59,60).
What are the key properties of 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole?
2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole has a molecular weight of 852.98 g/mol, XLogP of 14.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-1-(1H-indol-2-yl)-6-isoquinolin-1-yl-7-quinolin-2-yl-2H-isoindol-4-yl]-1,3-benzoxazole is sourced from PubChem (CID 141396579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).