(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)

C21H44N2 — CID 167611095

IUPAC(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)
SMILESC1C[C@@H]2CNC1C2.C1C[C@@H]2CNC[C@@H]2C1.CC(C)C.CC(C)C
InChIInChI=1S/C7H13N.C6H11N.2C4H10/c1-2-6-4-8-5-7(6)3-1;1-2-6-3-5(1)4-7-6;2*1-4(2)3/h6-8H,1-5H2;5-7H,1-4H2;2*4H,1-3H3/t6-,7+;5-,6?;;/m.0../s1
InChIKeyLBHCXZUOSSBLDF-FJCATXGJSA-N
MW324.60 g/mol
LogP5.09
Rot. Bonds

About (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)

(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane) (PubChem CID 167611095) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane).

Molecular Properties

Compound Name(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)
PubChem CID167611095
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)
SMILESC1C[C@@H]2CNC1C2.C1C[C@@H]2CNC[C@@H]2C1.CC(C)C.CC(C)C
InChIInChI=1S/C7H13N.C6H11N.2C4H10/c1-2-6-4-8-5-7(6)3-1;1-2-6-3-5(1)4-7-6;2*1-4(2)3/h6-8H,1-5H2;5-7H,1-4H2;2*4H,1-3H3/t6-,7+;5-,6?;;/m.0../s1
InChIKeyLBHCXZUOSSBLDF-FJCATXGJSA-N
XLogP5.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)?
The IUPAC name of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane) (CID 167611095) is (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane).
What is the SMILES notation for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)?
The canonical SMILES for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane) is C1C[C@@H]2CNC1C2.C1C[C@@H]2CNC[C@@H]2C1.CC(C)C.CC(C)C.
What is the InChIKey of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)?
The InChIKey is LBHCXZUOSSBLDF-FJCATXGJSA-N. The full InChI is InChI=1S/C7H13N.C6H11N.2C4H10/c1-2-6-4-8-5-7(6)3-1;1-2-6-3-5(1)4-7-6;2*1-4(2)3/h6-8H,1-5H2;5-7H,1-4H2;2*4H,1-3H3/t6-,7+;5-,6?;;/m.0../s1.
What are the key properties of (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane)?
(3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane) has a molecular weight of 324.60 g/mol, XLogP of 5.09, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole;(4S)-2-azabicyclo[2.2.1]heptane;bis(2-methylpropane) is sourced from PubChem (CID 167611095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).