3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole

C40H24N14O — CID 141064053

IUPAC3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole
SMILESc1cnc(-c2c(-c3nc4ccccc4[nH]3)nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4nnn[nH]4)c(-c4cc[nH]n4)c(-c4ccon4)c23)nc1
InChIInChI=1S/C40H24N14O/c1-2-8-22-21(7-1)12-13-28(45-22)36-33-29(25-11-5-16-41-25)34(39-50-53-54-51-39)30(26-14-19-44-49-26)31(27-15-20-55-52-27)32(33)35(38-42-17-6-18-43-38)37(48-36)40-46-23-9-3-4-10-24(23)47-40/h1-20,41H,(H,44,49)(H,46,47)(H,50,51,53,54)
InChIKeyLRIVPNGDCBUYIU-UHFFFAOYSA-N
MW716.73 g/mol
LogP7.67
Rot. Bonds7

About 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole

3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole (PubChem CID 141064053) has the molecular formula C40H24N14O and a molecular weight of 716.73 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole
PubChem CID141064053
Molecular FormulaC40H24N14O
Molecular Weight716.73 g/mol
Exact Mass716.23
IUPAC Name3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole
SMILESc1cnc(-c2c(-c3nc4ccccc4[nH]3)nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4nnn[nH]4)c(-c4cc[nH]n4)c(-c4ccon4)c23)nc1
InChIInChI=1S/C40H24N14O/c1-2-8-22-21(7-1)12-13-28(45-22)36-33-29(25-11-5-16-41-25)34(39-50-53-54-51-39)30(26-14-19-44-49-26)31(27-15-20-55-52-27)32(33)35(38-42-17-6-18-43-38)37(48-36)40-46-23-9-3-4-10-24(23)47-40/h1-20,41H,(H,44,49)(H,46,47)(H,50,51,53,54)
InChIKeyLRIVPNGDCBUYIU-UHFFFAOYSA-N
XLogP7.67
TPSA205.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.73
LogP ≤ 57.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[2-(2,2-difluorocyclopropyl)-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;4-[2-(difluoromethyl)-7-(3,5-dimethyl-1H-pyrazol-4-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-[7-(1,4-dimethylpyrazol-5-yl)-3H-benzimidazol-5-yl]-3,5-dimethyl-1,2-oxazole
CID 158143448
N-[4-amino-2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]pyrimidin-5-yl]-4,4,4-trifluorobutanamide;6-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-2-methyl-1H-pyrazolo[3,4-d]pyrimidin-3-one;3-[1-[(2-fluorophenyl)methyl]-3-(7H-purin-2-yl)pyrazol-5-yl]-1,2-oxazole
CID 161886821
5-fluoro-N-[[2-fluoro-4-[2-[1-[[7-[3-fluoro-4-[[(5-methyl-1H-pyrazolo[5,4-b]pyridin-3-yl)amino]methyl]phenyl]-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-5-yl]methyl]pyrazol-4-yl]-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
CID 171803391
3-[6-(1H-imidazol-2-yl)-5-(1H-pyrazol-3-yl)-1-quinolin-2-yl-3-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)isoquinolin-7-yl]-1,2-oxazole
CID 141008274
3-[4-(1H-benzimidazol-2-yl)-5-(1H-indazol-3-yl)-6-pyridin-2-yl-1-quinolin-2-yl-7-(1,2,3,4-tetrahydronaphthalen-1-yl)isoquinolin-3-yl]-1,2-benzoxazole
CID 141151178
3-[7-(1H-imidazol-2-yl)-1-pyrazin-2-yl-8-(1H-pyrazol-3-yl)-4-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-2H-phthalazin-1-yl]-1,2-oxazole
CID 141174879
3-[2-(1H-indazol-3-yl)-3-(7H-purin-2-yl)-1-pyrazin-2-yl-6-pyridazin-3-yl-5-pyridin-2-yl-7-pyrimidin-2-yl-3H-inden-4-yl]-1,2-oxazole
CID 141204913
3-[2-(1H-imidazol-2-yl)-2-pyrazin-2-yl-4-pyridazin-3-yl-1-pyridin-2-yl-3-pyrimidin-2-yl-4-(1H-pyrrol-2-yl)-5-quinolin-2-ylpyrrolidin-3-yl]-1,2-oxazole
CID 141385601
2-tert-butyl-1H-benzimidazole;bis(4-tert-butyl-1H-indene);1-tert-butylpyrazolo[4,5-c]pyridine;1-tert-butylpyrazolo[5,4-c]pyridine;1-tert-butyl-4,5,6,7-tetrahydroindazole;2-tert-butyl-[1,2,4]triazolo[1,5-a]pyrazine;2-propan-2-yl-7H-cyclopenta[b]pyridine;2-propan-2-ylpyrazolo[3,4-c]pyridine;2-propan-2-ylpyrazolo[4,3-c]pyridine;1-propan-2-yl-3H-pyrrolo[3,4-c]pyridine;3-propan-2-yl-1H-pyrrolo[3,4-c]pyridine;3-propan-2-yl-4,5,6,7-tetrahydro-2,1-benzoxazole;2-propan-2-yl-4,5,6,7-tetrahydroindazole;3-propan-2-yl-4,5,6,7-tetrahydro-1H-isoindole;3-propan-2-yl-4,5,6,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine;3-propan-2-yl-4,5,6,7-tetrahydro-[1,2]oxazolo[4,3-c]pyridine;3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyrazine
CID 157119029
4-propan-2-yl-1H-benzimidazole;4-propan-2-yl-2H-benzotriazole;7-propan-2-yl-1,2-benzoxazol-3-amine;4-propan-2-yl-1,3-dihydrobenzimidazol-2-one;4-propan-2-yl-1,3-dihydroindol-2-one;7-propan-2-yl-1,3-dihydroindol-2-one;1-(4-propan-2-yl-2,3-dihydroindol-1-yl)ethanone;7-propan-2-yl-3H-imidazo[4,5-c]pyridine;4-propan-2-yl-1H-indazole;7-propan-2-yl-1H-indazole;4-propan-2-yl-1H-indole;7-propan-2-yl-1H-indole;4-propan-2-yl-1H-pyrazolo[3,4-b]pyridine;4-propan-2-yl-1H-pyrazolo[5,4-c]pyridine;4-propan-2-yl-1H-pyrazolo[3,4-d]pyrimidine;4-propan-2-yl-1H-pyrrolo[2,3-c]pyridine
CID 157181237
ethane;2-methyl-1H-benzimidazole;6-methyl-1H-benzimidazole;6-methyl-1H-indazole;3-methyl-1,2-oxazole;5-methyl-1,2-oxazole;3-methylpyridine;5-methylpyrimidine;2-methyl-1,3,4-thiadiazole
CID 157271812
3-tert-butyl-2-methyl-1H-indole;3-tert-butyl-2-propan-2-yl-6,7-dihydro-5H-cyclopenta[b]pyridine;5-tert-butyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine;2-tert-butyl-3-propan-2-ylpyrazine;3-tert-butyl-2-propan-2-ylquinoline;3-tert-butyl-2-propan-2-yl-5,6,7,8-tetrahydroquinoline;2,3-ditert-butylbenzo[h]quinoline;5,6-ditert-butyl-1H-imidazo[4,5-b]pyridine;5,6-ditert-butyl-1H-pyrazolo[3,4-b]pyridine;bis(2,3-ditert-butylpyridine);bis(3,4-ditert-butylpyridine);5,6-ditert-butyl-1H-pyrrolo[2,3-b]pyridine;3,4-ditert-butylquinoline
CID 157533931

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole (CID 141064053) is 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole is c1cnc(-c2c(-c3nc4ccccc4[nH]3)nc(-c3ccc4ccccc4n3)c3c(-c4ccc[nH]4)c(-c4nnn[nH]4)c(-c4cc[nH]n4)c(-c4ccon4)c23)nc1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole?
The InChIKey is LRIVPNGDCBUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N14O/c1-2-8-22-21(7-1)12-13-28(45-22)36-33-29(25-11-5-16-41-25)34(39-50-53-54-51-39)30(26-14-19-44-49-26)31(27-15-20-55-52-27)32(33)35(38-42-17-6-18-43-38)37(48-36)40-46-23-9-3-4-10-24(23)47-40/h1-20,41H,(H,44,49)(H,46,47)(H,50,51,53,54).
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole?
3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole has a molecular weight of 716.73 g/mol, XLogP of 7.67, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)-6-(1H-pyrazol-3-yl)-4-pyrimidin-2-yl-8-(1H-pyrrol-2-yl)-1-quinolin-2-yl-7-(1H-tetrazol-5-yl)isoquinolin-5-yl]-1,2-oxazole is sourced from PubChem (CID 141064053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).