3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid

C24H28N4O5 — CID 142918074

IUPAC3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CC(CC1NN=C(CCCc2ccc3c(n2)NCCC3)O1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H28N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-28-27-21(33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17,22,28H,1-5,10,12-14H2,(H,25,26)(H,29,30)
InChIKeyMOQDTKZVGFFQAM-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.40
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid

3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid (PubChem CID 142918074) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid
PubChem CID142918074
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid
SMILESO=C(O)CC(CC1NN=C(CCCc2ccc3c(n2)NCCC3)O1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H28N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-28-27-21(33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17,22,28H,1-5,10,12-14H2,(H,25,26)(H,29,30)
InChIKeyMOQDTKZVGFFQAM-UHFFFAOYSA-N
XLogP3.40
TPSA114.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid with MolForge

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Related Compounds

3-(1,3-benzodioxol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1H-pyrazol-5-yl]butanoic acid
CID 10160963
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,3-thiazol-2-yl]butanoic acid
CID 10226804
3-(1,3-benzodioxol-5-yl)-4-[4-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propanoyl]imidazol-1-yl]butanoic acid
CID 10183164
3-(1,3-benzodioxol-5-yl)-4-[1-(4-chlorophenyl)-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 10347808
(3S)-3-(1,3-benzodioxol-5-yl)-4-[1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 67560790
3-(1,3-benzodioxol-5-yl)-4-[1-[2-(methylideneamino)ethyl]-5-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]pyrazol-3-yl]butanoic acid
CID 59981030
3-(3-bromophenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10483708
3-(4-phenylphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10481750
ethyl 3-(1,3-benzodioxol-5-yl)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethoxy]-1H-pyrazol-5-yl]butanoate
CID 59988811
3-phenyl-3-[5-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)pentanoylamino]propanoic acid
CID 75002097
3-hydroxy-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 90338346
3-(3-methoxyphenyl)-9-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)nonanoic acid
CID 20691520

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid (CID 142918074) is 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid is O=C(O)CC(CC1NN=C(CCCc2ccc3c(n2)NCCC3)O1)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid?
The InChIKey is MOQDTKZVGFFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c29-23(30)13-17(16-7-9-19-20(11-16)32-14-31-19)12-22-28-27-21(33-22)5-1-4-18-8-6-15-3-2-10-25-24(15)26-18/h6-9,11,17,22,28H,1-5,10,12-14H2,(H,25,26)(H,29,30).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid?
3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid has a molecular weight of 452.51 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-[5-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-2,3-dihydro-1,3,4-oxadiazol-2-yl]butanoic acid is sourced from PubChem (CID 142918074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).