(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

C24H34N4O — CID 121178102

IUPAC(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc(C(C)(C)C)c1
InChIInChI=1S/C24H34N4O/c1-23(2,3)17-11-16(12-18(13-17)24(4,5)6)22(29)27-19-7-8-20(27)15-21(14-19)28-25-9-10-26-28/h9-13,19-21H,7-8,14-15H2,1-6H3
InChIKeyJTZSLIXCWQDYKK-UHFFFAOYSA-N
MW394.56 g/mol
LogP4.88
Rot. Bonds2

About (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone

(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 121178102) has the molecular formula C24H34N4O and a molecular weight of 394.56 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID121178102
Molecular FormulaC24H34N4O
Molecular Weight394.56 g/mol
Exact Mass394.27
IUPAC Name(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESCC(C)(C)c1cc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc(C(C)(C)C)c1
InChIInChI=1S/C24H34N4O/c1-23(2,3)17-11-16(12-18(13-17)24(4,5)6)22(29)27-19-7-8-20(27)15-21(14-19)28-25-9-10-26-28/h9-13,19-21H,7-8,14-15H2,1-6H3
InChIKeyJTZSLIXCWQDYKK-UHFFFAOYSA-N
XLogP4.88
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 121178102) is (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is CC(C)(C)c1cc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is JTZSLIXCWQDYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O/c1-23(2,3)17-11-16(12-18(13-17)24(4,5)6)22(29)27-19-7-8-20(27)15-21(14-19)28-25-9-10-26-28/h9-13,19-21H,7-8,14-15H2,1-6H3.
What are the key properties of (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone?
(3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 394.56 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 121178102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).