N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide

C22H39N3O — CID 59505508

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)(C)N1CCC2(CCC(C(=O)NC3CN4CCC3CC4)CC2)CC1
InChIInChI=1S/C22H39N3O/c1-21(2,3)25-14-10-22(11-15-25)8-4-18(5-9-22)20(26)23-19-16-24-12-6-17(19)7-13-24/h17-19H,4-16H2,1-3H3,(H,23,26)
InChIKeyPTNIRCUQOQHQPY-UHFFFAOYSA-N
MW361.57 g/mol
LogP3.27
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide (PubChem CID 59505508) has the molecular formula C22H39N3O and a molecular weight of 361.57 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide
PubChem CID59505508
Molecular FormulaC22H39N3O
Molecular Weight361.57 g/mol
Exact Mass361.31
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide
SMILESCC(C)(C)N1CCC2(CCC(C(=O)NC3CN4CCC3CC4)CC2)CC1
InChIInChI=1S/C22H39N3O/c1-21(2,3)25-14-10-22(11-15-25)8-4-18(5-9-22)20(26)23-19-16-24-12-6-17(19)7-13-24/h17-19H,4-16H2,1-3H3,(H,23,26)
InChIKeyPTNIRCUQOQHQPY-UHFFFAOYSA-N
XLogP3.27
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.57
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide (CID 59505508) is N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide is CC(C)(C)N1CCC2(CCC(C(=O)NC3CN4CCC3CC4)CC2)CC1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide?
The InChIKey is PTNIRCUQOQHQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O/c1-21(2,3)25-14-10-22(11-15-25)8-4-18(5-9-22)20(26)23-19-16-24-12-6-17(19)7-13-24/h17-19H,4-16H2,1-3H3,(H,23,26).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide has a molecular weight of 361.57 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-3-tert-butyl-3-azaspiro[5.5]undecane-9-carboxamide is sourced from PubChem (CID 59505508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).