3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole

C36H32IN7O2 — CID 159395312

IUPAC3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1nc2c(-c3c(C)ccc4ncccc34)cc(-c3c(C)noc3C)cc2[nH]1.Cc1nc2c(I)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C23H20N4O.C13H12IN3O/c1-12-7-8-19-17(6-5-9-24-19)21(12)18-10-16(22-13(2)27-28-14(22)3)11-20-23(18)26-15(4)25-20;1-6-12(7(2)18-17-6)9-4-10(14)13-11(5-9)15-8(3)16-13/h5-11H,1-4H3,(H,25,26);4-5H,1-3H3,(H,15,16)
InChIKeyLMQDEBJYXKPQPG-UHFFFAOYSA-N
MW721.60 g/mol
LogP9.41
Rot. Bonds3

About 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole

3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 159395312) has the molecular formula C36H32IN7O2 and a molecular weight of 721.60 g/mol. Its IUPAC name is 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID159395312
Molecular FormulaC36H32IN7O2
Molecular Weight721.60 g/mol
Exact Mass721.17
IUPAC Name3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole
SMILESCc1nc2c(-c3c(C)ccc4ncccc34)cc(-c3c(C)noc3C)cc2[nH]1.Cc1nc2c(I)cc(-c3c(C)noc3C)cc2[nH]1
InChIInChI=1S/C23H20N4O.C13H12IN3O/c1-12-7-8-19-17(6-5-9-24-19)21(12)18-10-16(22-13(2)27-28-14(22)3)11-20-23(18)26-15(4)25-20;1-6-12(7(2)18-17-6)9-4-10(14)13-11(5-9)15-8(3)16-13/h5-11H,1-4H3,(H,25,26);4-5H,1-3H3,(H,15,16)
InChIKeyLMQDEBJYXKPQPG-UHFFFAOYSA-N
XLogP9.41
TPSA122.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.60
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole (CID 159395312) is 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole is Cc1nc2c(-c3c(C)ccc4ncccc34)cc(-c3c(C)noc3C)cc2[nH]1.Cc1nc2c(I)cc(-c3c(C)noc3C)cc2[nH]1.
What is the InChIKey of 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is LMQDEBJYXKPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O.C13H12IN3O/c1-12-7-8-19-17(6-5-9-24-19)21(12)18-10-16(22-13(2)27-28-14(22)3)11-20-23(18)26-15(4)25-20;1-6-12(7(2)18-17-6)9-4-10(14)13-11(5-9)15-8(3)16-13/h5-11H,1-4H3,(H,25,26);4-5H,1-3H3,(H,15,16).
What are the key properties of 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole?
3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 721.60 g/mol, XLogP of 9.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[2-methyl-7-(6-methylquinolin-5-yl)-3H-benzimidazol-5-yl]-1,2-oxazole;4-(7-iodo-2-methyl-3H-benzimidazol-5-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 159395312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).