3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid

C26H29N5O5 — CID 159827350

About 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid

3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid (PubChem CID 159827350) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
• PubChem CID: 159827350
• Molecular Formula: C26H29N5O5
• Molecular Weight: 491.55 g/mol
• Exact Mass: 491.22
• IUPAC Name: 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid
• SMILES: CCOc1cc(-c2ccc(OCCN(C)C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
• InChI: InChI=1S/C26H29N5O5/c1-4-35-21-14-17(5-8-19(21)24-29-25-23(26(34)30-24)27-15-28-25)16-6-9-20(36-12-11-31(2)3)18(13-16)7-10-22(32)33/h5-6,8-9,13-15H,4,7,10-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34)
• InChIKey: XLPOABALQQJETE-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 133.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid (CID 159827350) is 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid is CCOc1cc(-c2ccc(OCCN(C)C)c(CCC(=O)O)c2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.

What is the InChIKey of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid?

The InChIKey is XLPOABALQQJETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-4-35-21-14-17(5-8-19(21)24-29-25-23(26(34)30-24)27-15-28-25)16-6-9-20(36-12-11-31(2)3)18(13-16)7-10-22(32)33/h5-6,8-9,13-15H,4,7,10-12H2,1-3H3,(H,32,33)(H2,27,28,29,30,34).

What are the key properties of 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid?

3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid has a molecular weight of 491.55 g/mol, XLogP of 3.34, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(dimethylamino)ethoxy]-5-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 159827350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).