(2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane

C18H32N2 — CID 138667849

IUPAC(2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane
SMILESC[C@@H]1NC2CCC1C[C@@H]2CC[C@@H]1CN2CCC1C[C@@H]2C
InChIInChI=1S/C18H32N2/c1-12-9-15-7-8-20(12)11-17(15)4-3-16-10-14-5-6-18(16)19-13(14)2/h12-19H,3-11H2,1-2H3/t12-,13-,14?,15?,16-,17+,18?/m0/s1
InChIKeyIUGHVNVZWOHYQD-QEXDUAGLSA-N
MW276.47 g/mol
LogP3.27
Rot. Bonds3

About (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane

(2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane (PubChem CID 138667849) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane
PubChem CID138667849
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name(2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane
SMILESC[C@@H]1NC2CCC1C[C@@H]2CC[C@@H]1CN2CCC1C[C@@H]2C
InChIInChI=1S/C18H32N2/c1-12-9-15-7-8-20(12)11-17(15)4-3-16-10-14-5-6-18(16)19-13(14)2/h12-19H,3-11H2,1-2H3/t12-,13-,14?,15?,16-,17+,18?/m0/s1
InChIKeyIUGHVNVZWOHYQD-QEXDUAGLSA-N
XLogP3.27
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane (CID 138667849) is (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane is C[C@@H]1NC2CCC1C[C@@H]2CC[C@@H]1CN2CCC1C[C@@H]2C.
What is the InChIKey of (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is IUGHVNVZWOHYQD-QEXDUAGLSA-N. The full InChI is InChI=1S/C18H32N2/c1-12-9-15-7-8-20(12)11-17(15)4-3-16-10-14-5-6-18(16)19-13(14)2/h12-19H,3-11H2,1-2H3/t12-,13-,14?,15?,16-,17+,18?/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane?
(2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 276.47 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-5-[2-[(3S,6S)-3-methyl-2-azabicyclo[2.2.2]octan-6-yl]ethyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 138667849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).