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

C26H27N5O3 — CID 10281487

IUPAC3-quinolin-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)c1cnc2ccccc2c1
InChIInChI=1S/C26H27N5O3/c32-25(33)15-19(20-13-18-5-1-2-8-22(18)28-16-20)14-24-30-23(31-34-24)9-3-7-21-11-10-17-6-4-12-27-26(17)29-21/h1-2,5,8,10-11,13,16,19H,3-4,6-7,9,12,14-15H2,(H,27,29)(H,32,33)
InChIKeyOKEKRFLAQTYOCR-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.35
Rot. Bonds9

About 3-quinolin-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-quinolin-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 10281487) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-quinolin-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-quinolin-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 CID10281487
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-quinolin-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)c1cnc2ccccc2c1
InChIInChI=1S/C26H27N5O3/c32-25(33)15-19(20-13-18-5-1-2-8-22(18)28-16-20)14-24-30-23(31-34-24)9-3-7-21-11-10-17-6-4-12-27-26(17)29-21/h1-2,5,8,10-11,13,16,19H,3-4,6-7,9,12,14-15H2,(H,27,29)(H,32,33)
InChIKeyOKEKRFLAQTYOCR-UHFFFAOYSA-N
XLogP4.35
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-quinolin-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-quinolin-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 10281487) is 3-quinolin-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-quinolin-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-quinolin-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)c1cnc2ccccc2c1.
What is the InChIKey of 3-quinolin-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 OKEKRFLAQTYOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-25(33)15-19(20-13-18-5-1-2-8-22(18)28-16-20)14-24-30-23(31-34-24)9-3-7-21-11-10-17-6-4-12-27-26(17)29-21/h1-2,5,8,10-11,13,16,19H,3-4,6-7,9,12,14-15H2,(H,27,29)(H,32,33).
What are the key properties of 3-quinolin-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-quinolin-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 457.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-quinolin-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 10281487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).