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

C24H46N2 — CID 126658072

IUPAC2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1CC2CC2C1C(C)(C)CCC(C)(C)N1CCCC1C(C)(C)C
InChIInChI=1S/C24H46N2/c1-17(2)25-16-18-15-19(18)21(25)23(6,7)12-13-24(8,9)26-14-10-11-20(26)22(3,4)5/h17-21H,10-16H2,1-9H3
InChIKeyHHCFJDVVXMMIIY-UHFFFAOYSA-N
MW362.65 g/mol
LogP5.81
Rot. Bonds6

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

2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (PubChem CID 126658072) has the molecular formula C24H46N2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
PubChem CID126658072
Molecular FormulaC24H46N2
Molecular Weight362.65 g/mol
Exact Mass362.37
IUPAC Name2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane
SMILESCC(C)N1CC2CC2C1C(C)(C)CCC(C)(C)N1CCCC1C(C)(C)C
InChIInChI=1S/C24H46N2/c1-17(2)25-16-18-15-19(18)21(25)23(6,7)12-13-24(8,9)26-14-10-11-20(26)22(3,4)5/h17-21H,10-16H2,1-9H3
InChIKeyHHCFJDVVXMMIIY-UHFFFAOYSA-N
XLogP5.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.65
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane (CID 126658072) is 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is CC(C)N1CC2CC2C1C(C)(C)CCC(C)(C)N1CCCC1C(C)(C)C.
What is the InChIKey of 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
The InChIKey is HHCFJDVVXMMIIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2/c1-17(2)25-16-18-15-19(18)21(25)23(6,7)12-13-24(8,9)26-14-10-11-20(26)22(3,4)5/h17-21H,10-16H2,1-9H3.
What are the key properties of 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane?
2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane has a molecular weight of 362.65 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-tert-butylpyrrolidin-1-yl)-2,5-dimethylhexan-2-yl]-3-propan-2-yl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126658072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).