1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane

C38H70N6 — CID 157158903

IUPAC1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane
SMILESC1CC2CC1CN2.C1CC2CC1CN2.C1CC2CC1CN2.C1CC2CCC1CN2.C1CN2CCC1C2.C1CN2CCC1CC2
InChIInChI=1S/2C7H13N.4C6H11N/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-3-7-4-2-6(1)5-7;3*1-2-6-3-5(1)4-7-6/h7H,1-6H2;6-8H,1-5H2;6H,1-5H2;3*5-7H,1-4H2
InChIKeyAMDGVVBCQBDRFS-UHFFFAOYSA-N
MW611.02 g/mol
LogP5.24
Rot. Bonds

About 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane

1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane (PubChem CID 157158903) has the molecular formula C38H70N6 and a molecular weight of 611.02 g/mol. Its IUPAC name is 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane
PubChem CID157158903
Molecular FormulaC38H70N6
Molecular Weight611.02 g/mol
Exact Mass610.57
IUPAC Name1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane
SMILESC1CC2CC1CN2.C1CC2CC1CN2.C1CC2CC1CN2.C1CC2CCC1CN2.C1CN2CCC1C2.C1CN2CCC1CC2
InChIInChI=1S/2C7H13N.4C6H11N/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-3-7-4-2-6(1)5-7;3*1-2-6-3-5(1)4-7-6/h7H,1-6H2;6-8H,1-5H2;6H,1-5H2;3*5-7H,1-4H2
InChIKeyAMDGVVBCQBDRFS-UHFFFAOYSA-N
XLogP5.24
TPSA54.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.02
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane with MolForge

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Related Compounds

1-Azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.1.1]hexane;5-azabicyclo[2.1.1]hexane;1-azabicyclo[2.2.2]octane;bicyclo[2.2.2]octane
CID 158018558
1-Azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.1.1]hexane;5-azabicyclo[2.1.1]hexane;1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane
CID 158571123
(1R,4S)-2-azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;7-azabicyclo[2.2.1]heptane;8-azabicyclo[3.2.1]octane
CID 160257469
8-tert-butyl-8-azaspiro[4.5]decane;2-tert-butyl-2,5-diazabicyclo[2.2.1]heptane;2-tert-butyl-2,8-diazaspiro[4.5]decane;1-tert-butyl-4-ethylpiperidine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propylpiperidine;N-(cyclohexylmethyl)-N,2-dimethylpropan-2-amine;N-(cyclohexylmethyl)-2-methylpropan-2-amine
CID 160393986
1-Azabicyclo[2.2.1]heptane;2-azabicyclo[2.2.1]heptane;5-azabicyclo[2.1.1]hexane;bis(1-azabicyclo[2.2.2]octane);bicyclo[2.1.1]hexane
CID 161028630

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane?
The IUPAC name of 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane (CID 157158903) is 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane?
The canonical SMILES for 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane is C1CC2CC1CN2.C1CC2CC1CN2.C1CC2CC1CN2.C1CC2CCC1CN2.C1CN2CCC1C2.C1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane?
The InChIKey is AMDGVVBCQBDRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13N.4C6H11N/c1-4-8-5-2-7(1)3-6-8;1-3-7-4-2-6(1)5-8-7;1-3-7-4-2-6(1)5-7;3*1-2-6-3-5(1)4-7-6/h7H,1-6H2;6-8H,1-5H2;6H,1-5H2;3*5-7H,1-4H2.
What are the key properties of 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane?
1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane has a molecular weight of 611.02 g/mol, XLogP of 5.24, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.1]heptane;tris(2-azabicyclo[2.2.1]heptane);1-azabicyclo[2.2.2]octane;2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 157158903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).