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

C21H38N2 — CID 129146203

IUPAC(5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)CCC1C2CN(CCC(C)(C)N3CC4CC4C3)C[C@H]12
InChIInChI=1S/C21H38N2/c1-20(2,3)7-6-17-18-13-22(14-19(17)18)9-8-21(4,5)23-11-15-10-16(15)12-23/h15-19H,6-14H2,1-5H3/t15?,16?,17?,18-,19?/m1/s1
InChIKeyIXQCAQGWJGHPKV-GSBYPIHSSA-N
MW318.55 g/mol
LogP4.11
Rot. Bonds6

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

(5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane (PubChem CID 129146203) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
PubChem CID129146203
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane
SMILESCC(C)(C)CCC1C2CN(CCC(C)(C)N3CC4CC4C3)C[C@H]12
InChIInChI=1S/C21H38N2/c1-20(2,3)7-6-17-18-13-22(14-19(17)18)9-8-21(4,5)23-11-15-10-16(15)12-23/h15-19H,6-14H2,1-5H3/t15?,16?,17?,18-,19?/m1/s1
InChIKeyIXQCAQGWJGHPKV-GSBYPIHSSA-N
XLogP4.11
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane (CID 129146203) is (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane is CC(C)(C)CCC1C2CN(CCC(C)(C)N3CC4CC4C3)C[C@H]12.
What is the InChIKey of (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
The InChIKey is IXQCAQGWJGHPKV-GSBYPIHSSA-N. The full InChI is InChI=1S/C21H38N2/c1-20(2,3)7-6-17-18-13-22(14-19(17)18)9-8-21(4,5)23-11-15-10-16(15)12-23/h15-19H,6-14H2,1-5H3/t15?,16?,17?,18-,19?/m1/s1.
What are the key properties of (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane?
(5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane has a molecular weight of 318.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutyl]-6-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 129146203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).