3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

C30H33N3O4 — CID 118645725

About 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 118645725) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• PubChem CID: 118645725
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid
• SMILES: COc1cc(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)ccn1
• InChI: InChI=1S/C30H33N3O4/c1-30(2)12-5-8-25(30)29-28(21-11-13-31-26(15-21)36-3)32-17-22(33-29)18-37-23-7-4-6-20(14-23)24(16-27(34)35)19-9-10-19/h4,6-8,11,13-15,17,19,24H,5,9-10,12,16,18H2,1-3H3,(H,34,35)
• InChIKey: VPUGQXDXRQSXCF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 94.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The IUPAC name of 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid (CID 118645725) is 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The canonical SMILES for 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is COc1cc(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)ccn1.

What is the InChIKey of 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

The InChIKey is VPUGQXDXRQSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-30(2)12-5-8-25(30)29-28(21-11-13-31-26(15-21)36-3)32-17-22(33-29)18-37-23-7-4-6-20(14-23)24(16-27(34)35)19-9-10-19/h4,6-8,11,13-15,17,19,24H,5,9-10,12,16,18H2,1-3H3,(H,34,35).

What are the key properties of 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid?

3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 499.61 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-3-[3-[[6-(5,5-dimethylcyclopenten-1-yl)-5-(2-methoxy-4-pyridinyl)pyrazin-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 118645725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).