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

C31H32N4O5 — CID 10482416

IUPAC3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-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(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H32N4O5/c36-30(37)17-24(23-9-11-27-28(16-23)40-20-39-27)15-26-18-29(35(34-26)19-21-5-2-1-3-6-21)38-14-12-25-10-8-22-7-4-13-32-31(22)33-25/h1-3,5-6,8-11,16,18,24H,4,7,12-15,17,19-20H2,(H,32,33)(H,36,37)
InChIKeyKRAZOLZZRSRPAE-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.84
Rot. Bonds11

About 3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-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-benzyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (PubChem CID 10482416) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-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-benzyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
PubChem CID10482416
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-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(Cc2ccccc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C31H32N4O5/c36-30(37)17-24(23-9-11-27-28(16-23)40-20-39-27)15-26-18-29(35(34-26)19-21-5-2-1-3-6-21)38-14-12-25-10-8-22-7-4-13-32-31(22)33-25/h1-3,5-6,8-11,16,18,24H,4,7,12-15,17,19-20H2,(H,32,33)(H,36,37)
InChIKeyKRAZOLZZRSRPAE-UHFFFAOYSA-N
XLogP4.84
TPSA107.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.84
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-benzyl-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-benzyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid (CID 10482416) is 3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-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-benzyl-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-benzyl-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(Cc2ccccc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid?
The InChIKey is KRAZOLZZRSRPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c36-30(37)17-24(23-9-11-27-28(16-23)40-20-39-27)15-26-18-29(35(34-26)19-21-5-2-1-3-6-21)38-14-12-25-10-8-22-7-4-13-32-31(22)33-25/h1-3,5-6,8-11,16,18,24H,4,7,12-15,17,19-20H2,(H,32,33)(H,36,37).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[1-benzyl-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-benzyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid has a molecular weight of 540.62 g/mol, XLogP of 4.84, 11 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-benzyl-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid is sourced from PubChem (CID 10482416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).