3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane

C25H48N2 — CID 126658247

IUPAC3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CCCN1C(C)(C)CCC(C)(C)C1C2CC2CN1C(C)(C)C
InChIInChI=1S/C25H48N2/c1-22(2,3)20-12-11-15-26(20)25(9,10)14-13-24(7,8)21-19-16-18(19)17-27(21)23(4,5)6/h18-21H,11-17H2,1-10H3
InChIKeyAQFSPGAWKKUJEU-UHFFFAOYSA-N
MW376.67 g/mol
LogP6.20
Rot. Bonds5

About 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane

3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane (PubChem CID 126658247) has the molecular formula C25H48N2 and a molecular weight of 376.67 g/mol. Its IUPAC name is 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane
PubChem CID126658247
Molecular FormulaC25H48N2
Molecular Weight376.67 g/mol
Exact Mass376.38
IUPAC Name3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)C1CCCN1C(C)(C)CCC(C)(C)C1C2CC2CN1C(C)(C)C
InChIInChI=1S/C25H48N2/c1-22(2,3)20-12-11-15-26(20)25(9,10)14-13-24(7,8)21-19-16-18(19)17-27(21)23(4,5)6/h18-21H,11-17H2,1-10H3
InChIKeyAQFSPGAWKKUJEU-UHFFFAOYSA-N
XLogP6.20
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.67
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane (CID 126658247) is 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane is CC(C)(C)C1CCCN1C(C)(C)CCC(C)(C)C1C2CC2CN1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is AQFSPGAWKKUJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2/c1-22(2,3)20-12-11-15-26(20)25(9,10)14-13-24(7,8)21-19-16-18(19)17-27(21)23(4,5)6/h18-21H,11-17H2,1-10H3.
What are the key properties of 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane?
3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 376.67 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126658247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).