3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane

C25H48N2 — CID 155370415

IUPAC3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)C1CCN(C(C)(C)C(C)(C)C2C3CC2CN(C(C)(C)C)C3)CC1
InChIInChI=1S/C25H48N2/c1-22(2,3)20-11-13-26(14-12-20)25(9,10)24(7,8)21-18-15-19(21)17-27(16-18)23(4,5)6/h18-21H,11-17H2,1-10H3
InChIKeyQWKQKKQRNDIBCS-UHFFFAOYSA-N
MW376.67 g/mol
LogP5.92
Rot. Bonds3

About 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane

3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane (PubChem CID 155370415) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane
PubChem CID155370415
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane
SMILESCC(C)(C)C1CCN(C(C)(C)C(C)(C)C2C3CC2CN(C(C)(C)C)C3)CC1
InChIInChI=1S/C25H48N2/c1-22(2,3)20-11-13-26(14-12-20)25(9,10)24(7,8)21-18-15-19(21)17-27(16-18)23(4,5)6/h18-21H,11-17H2,1-10H3
InChIKeyQWKQKKQRNDIBCS-UHFFFAOYSA-N
XLogP5.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane?
The IUPAC name of 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane (CID 155370415) is 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane is CC(C)(C)C1CCN(C(C)(C)C(C)(C)C2C3CC2CN(C(C)(C)C)C3)CC1.
What is the InChIKey of 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane?
The InChIKey is QWKQKKQRNDIBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-22(2,3)20-11-13-26(14-12-20)25(9,10)24(7,8)21-18-15-19(21)17-27(16-18)23(4,5)6/h18-21H,11-17H2,1-10H3.
What are the key properties of 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane?
3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane has a molecular weight of 376.67 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[3-(4-tert-butylpiperidin-1-yl)-2,3-dimethylbutan-2-yl]-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 155370415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).