1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C28H33N3O6S — CID 58677371

About 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 58677371) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• PubChem CID: 58677371
• Molecular Formula: C28H33N3O6S
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.21
• IUPAC Name: 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
• SMILES: COc1ccc2c(c1)nc(C(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)CC12CCC(CC1=O)C2(C)C
• InChI: InChI=1S/C28H33N3O6S/c1-16-14-29-20(17(2)25(16)37-6)13-23(32)26-30-21-12-19(36-5)7-8-22(21)31(26)38(34,35)15-28-10-9-18(11-24(28)33)27(28,3)4/h7-8,12,14,18H,9-11,13,15H2,1-6H3
• InChIKey: ZHEATOWGIGOMPF-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 117.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 58677371) is 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is COc1ccc2c(c1)nc(C(=O)Cc1ncc(C)c(OC)c1C)n2S(=O)(=O)CC12CCC(CC1=O)C2(C)C.

What is the InChIKey of 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

The InChIKey is ZHEATOWGIGOMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-16-14-29-20(17(2)25(16)37-6)13-23(32)26-30-21-12-19(36-5)7-8-22(21)31(26)38(34,35)15-28-10-9-18(11-24(28)33)27(28,3)4/h7-8,12,14,18H,9-11,13,15H2,1-6H3.

What are the key properties of 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?

1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 539.65 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-methoxy-2-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)acetyl]benzimidazol-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 58677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).