3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride

C23H21Cl2N5O — CID 126786540

IUPAC3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1cccc(-c2noc(C3CC34CCN(c3ncnc5ccccc35)CC4)n2)c1
InChIInChI=1S/C23H20ClN5O.ClH/c24-16-5-3-4-15(12-16)20-27-22(30-28-20)18-13-23(18)8-10-29(11-9-23)21-17-6-1-2-7-19(17)25-14-26-21;/h1-7,12,14,18H,8-11,13H2;1H
InChIKeyLHEQLUABPUTMHW-UHFFFAOYSA-N
MW454.36 g/mol
LogP5.53
Rot. Bonds3

About 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride

3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 126786540) has the molecular formula C23H21Cl2N5O and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride
PubChem CID126786540
Molecular FormulaC23H21Cl2N5O
Molecular Weight454.36 g/mol
Exact Mass453.11
IUPAC Name3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.Clc1cccc(-c2noc(C3CC34CCN(c3ncnc5ccccc35)CC4)n2)c1
InChIInChI=1S/C23H20ClN5O.ClH/c24-16-5-3-4-15(12-16)20-27-22(30-28-20)18-13-23(18)8-10-29(11-9-23)21-17-6-1-2-7-19(17)25-14-26-21;/h1-7,12,14,18H,8-11,13H2;1H
InChIKeyLHEQLUABPUTMHW-UHFFFAOYSA-N
XLogP5.53
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride (CID 126786540) is 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride is Cl.Clc1cccc(-c2noc(C3CC34CCN(c3ncnc5ccccc35)CC4)n2)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is LHEQLUABPUTMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O.ClH/c24-16-5-3-4-15(12-16)20-27-22(30-28-20)18-13-23(18)8-10-29(11-9-23)21-17-6-1-2-7-19(17)25-14-26-21;/h1-7,12,14,18H,8-11,13H2;1H.
What are the key properties of 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride?
3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 454.36 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-(6-quinazolin-4-yl-6-azaspiro[2.5]octan-2-yl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 126786540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).