3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

C18H29N3 — CID 58101768

IUPAC3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C18H29N3/c1-17(2,3)21-14-8-18(9-15-21)6-12-20(13-7-18)16-4-10-19-11-5-16/h4-5,10-11H,6-9,12-15H2,1-3H3
InChIKeyRIRRKVRMPFPFQA-UHFFFAOYSA-N
MW287.45 g/mol
LogP3.56
Rot. Bonds1

About 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane

3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (PubChem CID 58101768) has the molecular formula C18H29N3 and a molecular weight of 287.45 g/mol. Its IUPAC name is 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
PubChem CID58101768
Molecular FormulaC18H29N3
Molecular Weight287.45 g/mol
Exact Mass287.24
IUPAC Name3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane
SMILESCC(C)(C)N1CCC2(CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C18H29N3/c1-17(2,3)21-14-8-18(9-15-21)6-12-20(13-7-18)16-4-10-19-11-5-16/h4-5,10-11H,6-9,12-15H2,1-3H3
InChIKeyRIRRKVRMPFPFQA-UHFFFAOYSA-N
XLogP3.56
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane (CID 58101768) is 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is CC(C)(C)N1CCC2(CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
The InChIKey is RIRRKVRMPFPFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3/c1-17(2,3)21-14-8-18(9-15-21)6-12-20(13-7-18)16-4-10-19-11-5-16/h4-5,10-11H,6-9,12-15H2,1-3H3.
What are the key properties of 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane?
3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane has a molecular weight of 287.45 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 58101768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).