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

C15H16ClN5O — CID 166597832

IUPAC3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1ncc2c(c1-c1noc(-c3ccc[nH]3)n1)CCNC2.Cl
InChIInChI=1S/C15H15N5O.ClH/c1-9-13(11-4-6-16-7-10(11)8-18-9)14-19-15(21-20-14)12-3-2-5-17-12;/h2-3,5,8,16-17H,4,6-7H2,1H3;1H
InChIKeyOEXHBOIYKZZICR-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.50
Rot. Bonds2

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

3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 166597832) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID166597832
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC Name3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCc1ncc2c(c1-c1noc(-c3ccc[nH]3)n1)CCNC2.Cl
InChIInChI=1S/C15H15N5O.ClH/c1-9-13(11-4-6-16-7-10(11)8-18-9)14-19-15(21-20-14)12-3-2-5-17-12;/h2-3,5,8,16-17H,4,6-7H2,1H3;1H
InChIKeyOEXHBOIYKZZICR-UHFFFAOYSA-N
XLogP2.50
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 166597832) is 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-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-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride is Cc1ncc2c(c1-c1noc(-c3ccc[nH]3)n1)CCNC2.Cl.
What is the InChIKey of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is OEXHBOIYKZZICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O.ClH/c1-9-13(11-4-6-16-7-10(11)8-18-9)14-19-15(21-20-14)12-3-2-5-17-12;/h2-3,5,8,16-17H,4,6-7H2,1H3;1H.
What are the key properties of 3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride?
3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-5-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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-(1H-pyrrol-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 166597832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).