2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane

C35H69N5 — CID 158890078

IUPAC2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane
SMILESCC(C)C1CC2CCC1CN2C(C)C.CC(C)N1CC2(C1)CN(C(C)C)C2.CC(C)N1CC2CC1CN2C(C)C
InChIInChI=1S/C13H25N.2C11H22N2/c1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-9(2)12-5-11(6-12)7-13(8-11)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h9-13H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3
InChIKeyJECSTVJOPJMLJC-UHFFFAOYSA-N
MW559.97 g/mol
LogP6.13
Rot. Bonds6

About 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane

2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane (PubChem CID 158890078) has the molecular formula C35H69N5 and a molecular weight of 559.97 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane
PubChem CID158890078
Molecular FormulaC35H69N5
Molecular Weight559.97 g/mol
Exact Mass559.56
IUPAC Name2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane
SMILESCC(C)C1CC2CCC1CN2C(C)C.CC(C)N1CC2(C1)CN(C(C)C)C2.CC(C)N1CC2CC1CN2C(C)C
InChIInChI=1S/C13H25N.2C11H22N2/c1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-9(2)12-5-11(6-12)7-13(8-11)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h9-13H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3
InChIKeyJECSTVJOPJMLJC-UHFFFAOYSA-N
XLogP6.13
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.97
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane with MolForge

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Related Compounds

2,5-Di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine
CID 158474640
Ethane;2-(2-methylpropyl)-1-propan-2-ylazetidine;3-(2-methylpropyl)-1-propan-2-ylazetidine;2-(2-methylpropyl)-1-propan-2-ylpiperidine;3-(2-methylpropyl)-1-propan-2-ylpiperidine;4-(2-methylpropyl)-1-propan-2-ylpiperidine;2-(2-methylpropyl)-1-propan-2-ylpyrrolidine;3-(2-methylpropyl)-1-propan-2-ylpyrrolidine
CID 161531318
3,6-Ditert-butyl-6-azabicyclo[3.1.1]heptane;2,5-ditert-butyl-2,5-diazabicyclo[2.2.1]heptane;bis(3,6-ditert-butyl-3,6-diazabicyclo[3.1.1]heptane);1,4-ditert-butylpiperazine;bis(1,4-ditert-butylpiperidine)
CID 164989429

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane?
The IUPAC name of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane (CID 158890078) is 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane.
What is the SMILES notation for 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane?
The canonical SMILES for 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane is CC(C)C1CC2CCC1CN2C(C)C.CC(C)N1CC2(C1)CN(C(C)C)C2.CC(C)N1CC2CC1CN2C(C)C.
What is the InChIKey of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane?
The InChIKey is JECSTVJOPJMLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N.2C11H22N2/c1-9(2)13-7-12-6-5-11(13)8-14(12)10(3)4;1-9(2)12-5-11(6-12)7-13(8-11)10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4/h9-13H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3.
What are the key properties of 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane?
2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane has a molecular weight of 559.97 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-2-azabicyclo[2.2.2]octane;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,6-di(propan-2-yl)-2,6-diazaspiro[3.3]heptane is sourced from PubChem (CID 158890078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).