(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane

C21H38N2 — CID 98126003

IUPAC(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1
InChIInChI=1S/C21H38N2/c1-18(2)7-16-9-20(5,11-18)13-22(16)15-23-14-21(6)10-17(23)8-19(3,4)12-21/h16-17H,7-15H2,1-6H3/t16-,17+,20+,21-
InChIKeyZZXYJYCEOKXSBN-BTYSMDAFSA-N
MW318.55 g/mol
LogP4.75
Rot. Bonds2

About (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane

(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane (PubChem CID 98126003) has the molecular formula C21H38N2 and a molecular weight of 318.55 g/mol. Its IUPAC name is (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
PubChem CID98126003
Molecular FormulaC21H38N2
Molecular Weight318.55 g/mol
Exact Mass318.30
IUPAC Name(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1
InChIInChI=1S/C21H38N2/c1-18(2)7-16-9-20(5,11-18)13-22(16)15-23-14-21(6)10-17(23)8-19(3,4)12-21/h16-17H,7-15H2,1-6H3/t16-,17+,20+,21-
InChIKeyZZXYJYCEOKXSBN-BTYSMDAFSA-N
XLogP4.75
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanenitrile
CID 7859074
1,3,3-trimethyl-6-[[(2R)-oxiran-2-yl]methyl]-6-azabicyclo[3.2.1]octane
CID 130848658
3-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoic acid
CID 50932554
3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanamide
CID 2502625
(2S)-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-2-ol
CID 124723853
2-[[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)acetyl]amino]acetic acid
CID 82042880
(1R,5R)-6-[(4-chlorophenyl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 50937998
(1S,5R)-1,3,3,6-tetramethyl-6-azabicyclo[3.2.1]octane
CID 59895923
[2-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]phenyl]methanamine
CID 82135544
methyl 3-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propanoate
CID 7859072
1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-amine
CID 131187184
(1S,5R)-6-tert-butyl-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 58959472

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane (CID 98126003) is (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane is CC1(C)C[C@H]2C[C@@](C)(CN2CN2C[C@@]3(C)C[C@H]2CC(C)(C)C3)C1.
What is the InChIKey of (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane?
The InChIKey is ZZXYJYCEOKXSBN-BTYSMDAFSA-N. The full InChI is InChI=1S/C21H38N2/c1-18(2)7-16-9-20(5,11-18)13-22(16)15-23-14-21(6)10-17(23)8-19(3,4)12-21/h16-17H,7-15H2,1-6H3/t16-,17+,20+,21-.
What are the key properties of (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane?
(1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane has a molecular weight of 318.55 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-1,3,3-trimethyl-6-[[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methyl]-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98126003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).