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

C28H34N4O5 — CID 10436235

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C28H34N4O5/c1-2-3-12-32-26(35-13-10-22-8-6-19-5-4-11-29-28(19)30-22)17-23(31-32)14-21(16-27(33)34)20-7-9-24-25(15-20)37-18-36-24/h6-9,15,17,21H,2-5,10-14,16,18H2,1H3,(H,29,30)(H,33,34)
InChIKeyNQIOUHXNYUMMLV-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.59
Rot. Bonds12

About 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-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-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10436235) has the molecular formula C28H34N4O5 and a molecular weight of 506.60 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-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-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10436235
Molecular FormulaC28H34N4O5
Molecular Weight506.60 g/mol
Exact Mass506.25
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
SMILESCCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2
InChIInChI=1S/C28H34N4O5/c1-2-3-12-32-26(35-13-10-22-8-6-19-5-4-11-29-28(19)30-22)17-23(31-32)14-21(16-27(33)34)20-7-9-24-25(15-20)37-18-36-24/h6-9,15,17,21H,2-5,10-14,16,18H2,1H3,(H,29,30)(H,33,34)
InChIKeyNQIOUHXNYUMMLV-UHFFFAOYSA-N
XLogP4.59
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-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-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10436235) is 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-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-butyl-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-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is CCCCn1nc(CC(CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCc1ccc2c(n1)NCCC2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is NQIOUHXNYUMMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5/c1-2-3-12-32-26(35-13-10-22-8-6-19-5-4-11-29-28(19)30-22)17-23(31-32)14-21(16-27(33)34)20-7-9-24-25(15-20)37-18-36-24/h6-9,15,17,21H,2-5,10-14,16,18H2,1H3,(H,29,30)(H,33,34).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-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-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 506.60 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[1-butyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10436235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).