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

C28H31N5O5 — CID 160510067

IUPAC3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILESCCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C28H31N5O5/c1-2-37-23-16-19(7-8-20(23)26-31-27-25(28(36)32-26)29-17-30-27)21-15-18(6-10-24(34)35)5-9-22(21)38-14-13-33-11-3-4-12-33/h5,7-9,15-17H,2-4,6,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36)
InChIKeyDIALMEGHYAYLCD-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.87
Rot. Bonds11

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

3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (PubChem CID 160510067) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
PubChem CID160510067
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Name3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILESCCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C28H31N5O5/c1-2-37-23-16-19(7-8-20(23)26-31-27-25(28(36)32-26)29-17-30-27)21-15-18(6-10-24(34)35)5-9-22(21)38-14-13-33-11-3-4-12-33/h5,7-9,15-17H,2-4,6,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36)
InChIKeyDIALMEGHYAYLCD-UHFFFAOYSA-N
XLogP3.87
TPSA133.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (CID 160510067) is 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is CCOc1cc(-c2cc(CCC(=O)O)ccc2OCCN2CCCC2)ccc1-c1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The InChIKey is DIALMEGHYAYLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-2-37-23-16-19(7-8-20(23)26-31-27-25(28(36)32-26)29-17-30-27)21-15-18(6-10-24(34)35)5-9-22(21)38-14-13-33-11-3-4-12-33/h5,7-9,15-17H,2-4,6,10-14H2,1H3,(H,34,35)(H2,29,30,31,32,36).
What are the key properties of 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid has a molecular weight of 517.59 g/mol, XLogP of 3.87, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-ethoxy-4-(6-oxo-1,7-dihydropurin-2-yl)phenyl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 160510067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).