2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole

C46H29N7O — CID 58480044

IUPAC2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESc1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H29N7O/c1-2-13-39(14-3-1)53-43-17-7-6-16-42(43)50-44(53)37-22-35(21-36(25-37)41-29-49-27-31-10-4-5-15-40(31)41)34-20-33(30-11-8-18-47-26-30)23-38(24-34)46-52-51-45(54-46)32-12-9-19-48-28-32/h1-29H
InChIKeyVQORATMILVTDKS-UHFFFAOYSA-N
MW695.79 g/mol
LogP10.75
Rot. Bonds7

About 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole

2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (PubChem CID 58480044) has the molecular formula C46H29N7O and a molecular weight of 695.79 g/mol. Its IUPAC name is 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
PubChem CID58480044
Molecular FormulaC46H29N7O
Molecular Weight695.79 g/mol
Exact Mass695.24
IUPAC Name2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
SMILESc1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1
InChIInChI=1S/C46H29N7O/c1-2-13-39(14-3-1)53-43-17-7-6-16-42(43)50-44(53)37-22-35(21-36(25-37)41-29-49-27-31-10-4-5-15-40(31)41)34-20-33(30-11-8-18-47-26-30)23-38(24-34)46-52-51-45(54-46)32-12-9-19-48-28-32/h1-29H
InChIKeyVQORATMILVTDKS-UHFFFAOYSA-N
XLogP10.75
TPSA95.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.79
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

2-[4-(5,6-dimethyl-1H-benzimidazol-2-yl)phenyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 122180106
US12202823, Example 61
CID 162767597
2-(2-Fluorophenyl)-5-(4-phenylpyrido[1,2-a]benzimidazol-3-yl)-1,3,4-oxadiazole
CID 101787119
2-[(9-Fluoroindolo[3,2-b]quinoxalin-6-yl)methyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 139228838
3-[(4-Fluorophenyl)methyl]-1-methyl-6-[1-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]imidazo[1,5-a]pyridine-3-carbonyl]quinazoline-2,4-dione
CID 71622400
2-(difluoromethyl)-5-[6-[2-[4-(1,2-dimethylbenzimidazol-5-yl)-2H-pyrrol-2-yl]ethyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162722621
1-(4-(5-(4-t-Butylphenyl)-1,3,4-oxadiazol-2-yl)benzyl)-2-(pyridin-2-yl)benzimidazole
CID 16104154
2-Phenyl-5-[4-[(2-pyridin-2-ylbenzimidazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 90841212
2-(Indolo[3,2-b]quinoxalin-6-ylmethyl)-5-pyridin-3-yl-1,3,4-oxadiazole
CID 139228830
2-(5-Imidazo[1,2-a]pyridin-6-yl-3-pyridinyl)-5-methyl-1,3,4-oxadiazole
CID 139228886
2-(4-Fluorophenyl)-5-(4-phenylpyrido[1,2-a]benzimidazol-3-yl)-1,3,4-oxadiazole
CID 101787115
2-(4-Phenylpyrido[1,2-a]benzimidazol-3-yl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 101787118

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole (CID 58480044) is 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is c1ccc(-n2c(-c3cc(-c4cc(-c5cccnc5)cc(-c5nnc(-c6cccnc6)o5)c4)cc(-c4cncc5ccccc45)c3)nc3ccccc32)cc1.
What is the InChIKey of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
The InChIKey is VQORATMILVTDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7O/c1-2-13-39(14-3-1)53-43-17-7-6-16-42(43)50-44(53)37-22-35(21-36(25-37)41-29-49-27-31-10-4-5-15-40(31)41)34-20-33(30-11-8-18-47-26-30)23-38(24-34)46-52-51-45(54-46)32-12-9-19-48-28-32/h1-29H.
What are the key properties of 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole?
2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole has a molecular weight of 695.79 g/mol, XLogP of 10.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-isoquinolin-4-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-5-pyridin-3-ylphenyl]-5-pyridin-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 58480044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).