3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid

C27H30N6O5 — CID 154610010

IUPAC3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILESCCOc1cc(-c2cc(CCC(=O)O)cc(OCCN3CCCC3)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C27H30N6O5/c1-2-37-22-16-18(6-7-21(22)25-28-26-24(27(36)29-25)30-32-31-26)19-13-17(5-8-23(34)35)14-20(15-19)38-12-11-33-9-3-4-10-33/h6-7,13-16H,2-5,8-12H2,1H3,(H,34,35)(H2,28,29,30,31,32,36)
InChIKeyYJGYROFQFXUVHX-UHFFFAOYSA-N
MW518.57 g/mol
LogP3.27
Rot. Bonds11

About 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid

3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (PubChem CID 154610010) has the molecular formula C27H30N6O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
PubChem CID154610010
Molecular FormulaC27H30N6O5
Molecular Weight518.57 g/mol
Exact Mass518.23
IUPAC Name3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
SMILESCCOc1cc(-c2cc(CCC(=O)O)cc(OCCN3CCCC3)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1
InChIInChI=1S/C27H30N6O5/c1-2-37-22-16-18(6-7-21(22)25-28-26-24(27(36)29-25)30-32-31-26)19-13-17(5-8-23(34)35)14-20(15-19)38-12-11-33-9-3-4-10-33/h6-7,13-16H,2-5,8-12H2,1H3,(H,34,35)(H2,28,29,30,31,32,36)
InChIKeyYJGYROFQFXUVHX-UHFFFAOYSA-N
XLogP3.27
TPSA146.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid (CID 154610010) is 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is CCOc1cc(-c2cc(CCC(=O)O)cc(OCCN3CCCC3)c2)ccc1-c1nc2n[nH]nc2c(=O)[nH]1.
What is the InChIKey of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
The InChIKey is YJGYROFQFXUVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O5/c1-2-37-22-16-18(6-7-21(22)25-28-26-24(27(36)29-25)30-32-31-26)19-13-17(5-8-23(34)35)14-20(15-19)38-12-11-33-9-3-4-10-33/h6-7,13-16H,2-5,8-12H2,1H3,(H,34,35)(H2,28,29,30,31,32,36).
What are the key properties of 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid?
3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid has a molecular weight of 518.57 g/mol, XLogP of 3.27, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-ethoxy-4-(7-oxo-2,6-dihydrotriazolo[4,5-d]pyrimidin-5-yl)phenyl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 154610010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).