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

C23H27N5O3 — CID 10136986

IUPAC3-methyl-3-pyridin-3-yl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIInChI=1S/C23H27N5O3/c1-23(14-21(29)30,17-6-4-11-24-15-17)13-20-27-19(28-31-20)8-2-7-18-10-9-16-5-3-12-25-22(16)26-18/h4,6,9-11,15H,2-3,5,7-8,12-14H2,1H3,(H,25,26)(H,29,30)
InChIKeyQYRCHDXNDRSUDT-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.37
Rot. Bonds9

About 3-methyl-3-pyridin-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-methyl-3-pyridin-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 10136986) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-methyl-3-pyridin-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-methyl-3-pyridin-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 CID10136986
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name3-methyl-3-pyridin-3-yl-4-[3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIInChI=1S/C23H27N5O3/c1-23(14-21(29)30,17-6-4-11-24-15-17)13-20-27-19(28-31-20)8-2-7-18-10-9-16-5-3-12-25-22(16)26-18/h4,6,9-11,15H,2-3,5,7-8,12-14H2,1H3,(H,25,26)(H,29,30)
InChIKeyQYRCHDXNDRSUDT-UHFFFAOYSA-N
XLogP3.37
TPSA114.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-pyridin-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-methyl-3-pyridin-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 10136986) is 3-methyl-3-pyridin-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-methyl-3-pyridin-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-methyl-3-pyridin-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 CC(CC(=O)O)(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1.
What is the InChIKey of 3-methyl-3-pyridin-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 QYRCHDXNDRSUDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-23(14-21(29)30,17-6-4-11-24-15-17)13-20-27-19(28-31-20)8-2-7-18-10-9-16-5-3-12-25-22(16)26-18/h4,6,9-11,15H,2-3,5,7-8,12-14H2,1H3,(H,25,26)(H,29,30).
What are the key properties of 3-methyl-3-pyridin-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-methyl-3-pyridin-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 421.50 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-pyridin-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 10136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).