3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane

C23H42N2 — CID 126657812

IUPAC3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(CCCCN1CC2C(CCC(C)(C)C)C2C1)CN1CC2CC2C1
InChIInChI=1S/C23H42N2/c1-17(12-25-13-18-11-19(18)14-25)7-5-6-10-24-15-21-20(22(21)16-24)8-9-23(2,3)4/h17-22H,5-16H2,1-4H3
InChIKeyPSNCWAQYUPZLRP-UHFFFAOYSA-N
MW346.60 g/mol
LogP4.75
Rot. Bonds9

About 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane

3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 126657812) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
PubChem CID126657812
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC Name3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(CCCCN1CC2C(CCC(C)(C)C)C2C1)CN1CC2CC2C1
InChIInChI=1S/C23H42N2/c1-17(12-25-13-18-11-19(18)14-25)7-5-6-10-24-15-21-20(22(21)16-24)8-9-23(2,3)4/h17-22H,5-16H2,1-4H3
InChIKeyPSNCWAQYUPZLRP-UHFFFAOYSA-N
XLogP4.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane (CID 126657812) is 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane is CC(CCCCN1CC2C(CCC(C)(C)C)C2C1)CN1CC2CC2C1.
What is the InChIKey of 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is PSNCWAQYUPZLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N2/c1-17(12-25-13-18-11-19(18)14-25)7-5-6-10-24-15-21-20(22(21)16-24)8-9-23(2,3)4/h17-22H,5-16H2,1-4H3.
What are the key properties of 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 346.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-5-methylhexyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126657812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).