3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane

C27H50N2 — CID 134186103

IUPAC3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)C1CC2CCC(C1)N2C(C)(C)C(C)(C)C1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C27H50N2/c1-24(2,3)19-14-20-11-12-21(15-19)29(20)27(9,10)26(7,8)23-16-22-13-18(23)17-28(22)25(4,5)6/h18-23H,11-17H2,1-10H3
InChIKeyATTCQIMTHXPKGN-UHFFFAOYSA-N
MW402.71 g/mol
LogP6.59
Rot. Bonds3

About 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane

3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane (PubChem CID 134186103) has the molecular formula C27H50N2 and a molecular weight of 402.71 g/mol. Its IUPAC name is 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane
PubChem CID134186103
Molecular FormulaC27H50N2
Molecular Weight402.71 g/mol
Exact Mass402.40
IUPAC Name3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane
SMILESCC(C)(C)C1CC2CCC(C1)N2C(C)(C)C(C)(C)C1CC2CC1CN2C(C)(C)C
InChIInChI=1S/C27H50N2/c1-24(2,3)19-14-20-11-12-21(15-19)29(20)27(9,10)26(7,8)23-16-22-13-18(23)17-28(22)25(4,5)6/h18-23H,11-17H2,1-10H3
InChIKeyATTCQIMTHXPKGN-UHFFFAOYSA-N
XLogP6.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.71
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane (CID 134186103) is 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane is CC(C)(C)C1CC2CCC(C1)N2C(C)(C)C(C)(C)C1CC2CC1CN2C(C)(C)C.
What is the InChIKey of 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane?
The InChIKey is ATTCQIMTHXPKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N2/c1-24(2,3)19-14-20-11-12-21(15-19)29(20)27(9,10)26(7,8)23-16-22-13-18(23)17-28(22)25(4,5)6/h18-23H,11-17H2,1-10H3.
What are the key properties of 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane?
3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane has a molecular weight of 402.71 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-8-[3-(2-tert-butyl-2-azabicyclo[2.2.1]heptan-5-yl)-2,3-dimethylbutan-2-yl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 134186103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).