[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

C26H31N5O2 — CID 166083961

IUPAC[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC(C)(C)c1nc(-c2ccc(C(=O)N3CC4(CC(n5cc6c(n5)CCCC6)C4)C3)cc2)no1
InChIInChI=1S/C26H31N5O2/c1-25(2,3)24-27-22(29-33-24)17-8-10-18(11-9-17)23(32)30-15-26(16-30)12-20(13-26)31-14-19-6-4-5-7-21(19)28-31/h8-11,14,20H,4-7,12-13,15-16H2,1-3H3
InChIKeyCMGGDPPMSOGSIM-UHFFFAOYSA-N
MW445.57 g/mol
LogP4.59
Rot. Bonds3

About [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone

[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (PubChem CID 166083961) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.

Molecular Properties

Compound Name[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
PubChem CID166083961
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone
SMILESCC(C)(C)c1nc(-c2ccc(C(=O)N3CC4(CC(n5cc6c(n5)CCCC6)C4)C3)cc2)no1
InChIInChI=1S/C26H31N5O2/c1-25(2,3)24-27-22(29-33-24)17-8-10-18(11-9-17)23(32)30-15-26(16-30)12-20(13-26)31-14-19-6-4-5-7-21(19)28-31/h8-11,14,20H,4-7,12-13,15-16H2,1-3H3
InChIKeyCMGGDPPMSOGSIM-UHFFFAOYSA-N
XLogP4.59
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The IUPAC name of [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone (CID 166083961) is [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone.
What is the SMILES notation for [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The canonical SMILES for [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is CC(C)(C)c1nc(-c2ccc(C(=O)N3CC4(CC(n5cc6c(n5)CCCC6)C4)C3)cc2)no1.
What is the InChIKey of [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
The InChIKey is CMGGDPPMSOGSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-25(2,3)24-27-22(29-33-24)17-8-10-18(11-9-17)23(32)30-15-26(16-30)12-20(13-26)31-14-19-6-4-5-7-21(19)28-31/h8-11,14,20H,4-7,12-13,15-16H2,1-3H3.
What are the key properties of [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone?
[4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone has a molecular weight of 445.57 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-tert-butyl-1,2,4-oxadiazol-3-yl)phenyl]-[6-(4,5,6,7-tetrahydroindazol-2-yl)-2-azaspiro[3.3]heptan-2-yl]methanone is sourced from PubChem (CID 166083961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).