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

C21H24N4O4 — CID 59988875

IUPAC3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccoc1
InChIInChI=1S/C21H24N4O4/c26-20(27)12-16(15-8-10-28-13-15)11-19-24-18(25-29-19)5-1-4-17-7-6-14-3-2-9-22-21(14)23-17/h6-8,10,13,16H,1-5,9,11-12H2,(H,22,23)(H,26,27)
InChIKeyVKUHGJRCFZGRDV-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.39
Rot. Bonds9

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

3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 59988875) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID59988875
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESO=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccoc1
InChIInChI=1S/C21H24N4O4/c26-20(27)12-16(15-8-10-28-13-15)11-19-24-18(25-29-19)5-1-4-17-7-6-14-3-2-9-22-21(14)23-17/h6-8,10,13,16H,1-5,9,11-12H2,(H,22,23)(H,26,27)
InChIKeyVKUHGJRCFZGRDV-UHFFFAOYSA-N
XLogP3.39
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-(3-benzoyloxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 137350753
2,2-difluoropropanoic acid;3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 142918018
(2,2,2-trifluoroacetyl) 3-(3,4-dimethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 87443793
(2,2,2-trifluoroacetyl) 3-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 87443410
(2,2,2-trifluoroacetyl) 3-(4-phenylmethoxyphenyl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoate
CID 87448770
4-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10279630
3-(1,3-benzodioxol-5-yl)-4-[3-[3-(1-methyl-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-6-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
CID 10096029
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-phenyl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]pyrazol-1-yl]butanoic acid
CID 10222901
1-hydroxy-3-[1-[[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]propan-2-one
CID 21064601

Frequently Asked Questions

What is the IUPAC name of 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid (CID 59988875) is 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccoc1.
What is the InChIKey of 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is VKUHGJRCFZGRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-20(27)12-16(15-8-10-28-13-15)11-19-24-18(25-29-19)5-1-4-17-7-6-14-3-2-9-22-21(14)23-17/h6-8,10,13,16H,1-5,9,11-12H2,(H,22,23)(H,26,27).
What are the key properties of 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid?
3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 396.45 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-3-yl)-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 59988875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).