3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride

C21H24ClN5O — CID 166597730

IUPAC3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1ncc2c(c1-c1noc(-c3ccccc3N3CCCC3)n1)CCNC2.Cl
InChIInChI=1S/C21H23N5O.ClH/c1-14-19(16-8-9-22-12-15(16)13-23-14)20-24-21(27-25-20)17-6-2-3-7-18(17)26-10-4-5-11-26;/h2-3,6-7,13,22H,4-5,8-12H2,1H3;1H
InChIKeyPHAAOLHGYCDSDG-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.77
Rot. Bonds3

About 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 166597730) has the molecular formula C21H24ClN5O and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID166597730
Molecular FormulaC21H24ClN5O
Molecular Weight397.91 g/mol
Exact Mass397.17
IUPAC Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1ncc2c(c1-c1noc(-c3ccccc3N3CCCC3)n1)CCNC2.Cl
InChIInChI=1S/C21H23N5O.ClH/c1-14-19(16-8-9-22-12-15(16)13-23-14)20-24-21(27-25-20)17-6-2-3-7-18(17)26-10-4-5-11-26;/h2-3,6-7,13,22H,4-5,8-12H2,1H3;1H
InChIKeyPHAAOLHGYCDSDG-UHFFFAOYSA-N
XLogP3.77
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride (CID 166597730) is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride is Cc1ncc2c(c1-c1noc(-c3ccccc3N3CCCC3)n1)CCNC2.Cl.
What is the InChIKey of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is PHAAOLHGYCDSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O.ClH/c1-14-19(16-8-9-22-12-15(16)13-23-14)20-24-21(27-25-20)17-6-2-3-7-18(17)26-10-4-5-11-26;/h2-3,6-7,13,22H,4-5,8-12H2,1H3;1H.
What are the key properties of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride?
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 397.91 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(2-pyrrolidin-1-ylphenyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 166597730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).