3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

C26H30N4O6 — CID 10074467

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O6/c31-10-9-30-24(34-11-7-20-5-3-17-2-1-8-27-26(17)28-20)15-21(29-30)12-19(14-25(32)33)18-4-6-22-23(13-18)36-16-35-22/h3-6,13,15,19,31H,1-2,7-12,14,16H2,(H,27,28)(H,32,33)
InChIKeyQFUAOXPDMSSGEO-UHFFFAOYSA-N
MW494.55 g/mol
LogP2.78
Rot. Bonds11

About 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10074467) has the molecular formula C26H30N4O6 and a molecular weight of 494.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10074467
Molecular FormulaC26H30N4O6
Molecular Weight494.55 g/mol
Exact Mass494.22
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESO=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N4O6/c31-10-9-30-24(34-11-7-20-5-3-17-2-1-8-27-26(17)28-20)15-21(29-30)12-19(14-25(32)33)18-4-6-22-23(13-18)36-16-35-22/h3-6,13,15,19,31H,1-2,7-12,14,16H2,(H,27,28)(H,32,33)
InChIKeyQFUAOXPDMSSGEO-UHFFFAOYSA-N
XLogP2.78
TPSA127.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10074467) is 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is O=C(O)CC(Cc1cc(OCCc2ccc3c(n2)NCCC3)n(CCO)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is QFUAOXPDMSSGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O6/c31-10-9-30-24(34-11-7-20-5-3-17-2-1-8-27-26(17)28-20)15-21(29-30)12-19(14-25(32)33)18-4-6-22-23(13-18)36-16-35-22/h3-6,13,15,19,31H,1-2,7-12,14,16H2,(H,27,28)(H,32,33).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 494.55 g/mol, XLogP of 2.78, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[1-(2-hydroxyethyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10074467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).