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

C54H36N8O — CID 141151178

IUPAC3-[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
SMILESc1ccc(-c2c(C3CCCc4ccccc43)cc3c(-c4ccc5ccccc5n4)nc(-c4noc5ccccc45)c(-c4nc5ccccc5[nH]4)c3c2-c2n[nH]c3ccccc23)nc1
InChIInChI=1S/C54H36N8O/c1-3-17-33-31(14-1)16-13-20-34(33)37-30-38-47(48(46(37)43-25-11-12-29-55-43)51-35-18-4-7-22-40(35)60-61-51)49(54-57-41-23-8-9-24-42(41)58-54)53(52-36-19-5-10-26-45(36)63-62-52)59-50(38)44-28-27-32-15-2-6-21-39(32)56-44/h1-12,14-15,17-19,21-30,34H,13,16,20H2,(H,57,58)(H,60,61)
InChIKeyYJWZMWURDMVRQC-UHFFFAOYSA-N
MW812.94 g/mol
LogP12.88
Rot. Bonds6

About 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

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 (PubChem CID 141151178) has the molecular formula C54H36N8O and a molecular weight of 812.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID141151178
Molecular FormulaC54H36N8O
Molecular Weight812.94 g/mol
Exact Mass812.30
IUPAC Name3-[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
SMILESc1ccc(-c2c(C3CCCc4ccccc43)cc3c(-c4ccc5ccccc5n4)nc(-c4noc5ccccc45)c(-c4nc5ccccc5[nH]4)c3c2-c2n[nH]c3ccccc23)nc1
InChIInChI=1S/C54H36N8O/c1-3-17-33-31(14-1)16-13-20-34(33)37-30-38-47(48(46(37)43-25-11-12-29-55-43)51-35-18-4-7-22-40(35)60-61-51)49(54-57-41-23-8-9-24-42(41)58-54)53(52-36-19-5-10-26-45(36)63-62-52)59-50(38)44-28-27-32-15-2-6-21-39(32)56-44/h1-12,14-15,17-19,21-30,34H,13,16,20H2,(H,57,58)(H,60,61)
InChIKeyYJWZMWURDMVRQC-UHFFFAOYSA-N
XLogP12.88
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.94
LogP ≤ 512.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3,5-dimethyl-4-[2-(1-methylpyrazol-4-yl)-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole
CID 86282555
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
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-indazol-2-ium-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[4,5-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[5,4-b]pyridin-5-yl)ethynyl]-1,2-benzoxazole
CID 159297897
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,5-a]pyridin-6-ylethynyl)-6-methyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(1H-pyrazolo[3,4-c]pyridin-5-yl)ethynyl]-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-6-methyl-7-[2-(tetrazolo[1,5-a]pyridin-6-yl)ethynyl]-1,2-benzoxazole
CID 159630690
3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-phenyl-1,2-benzoxazole;3-[[3-(1,1-difluoroethyl)phenyl]methyl]-7-[2-(1H-indazol-5-yl)ethynyl]-6-methyl-1,2-benzoxazole;7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-3-[(3-phenylphenyl)methyl]-1,2-benzoxazole
CID 161401904
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
N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine
CID 171803657
5-fluoro-N-[[2-fluoro-4-[2-(1H-pyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-1,2-benzoxazol-3-amine
CID 171803732
ethane;N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]-5-(trifluoromethyl)-1,2-benzoxazol-3-amine;methylhydrazine
CID 171803874
3-[[2-[4-(3,4-dimethylphenyl)phenyl]-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-benzoxazole
CID 91014002
4-(1H-benzimidazol-2-yl)-5-(1H-indazol-3-yl)-3-(1H-indol-2-yl)-1,2-benzoxazole
CID 140973574
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2c(C3CCCc4ccccc43)cc3c(-c4ccc5ccccc5n4)nc(-c4noc5ccccc45)c(-c4nc5ccccc5[nH]4)c3c2-c2n[nH]c3ccccc23)nc1.
What is the InChIKey of 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?
The InChIKey is YJWZMWURDMVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N8O/c1-3-17-33-31(14-1)16-13-20-34(33)37-30-38-47(48(46(37)43-25-11-12-29-55-43)51-35-18-4-7-22-40(35)60-61-51)49(54-57-41-23-8-9-24-42(41)58-54)53(52-36-19-5-10-26-45(36)63-62-52)59-50(38)44-28-27-32-15-2-6-21-39(32)56-44/h1-12,14-15,17-19,21-30,34H,13,16,20H2,(H,57,58)(H,60,61).
What are the key properties of 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?
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 has a molecular weight of 812.94 g/mol, XLogP of 12.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141151178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).