(1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane

C17H26N2 — CID 102245036

IUPAC(1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCC[C@H]1[C@H]2C[C@H](CN(C)C2)CN1Cc1ccccc1
InChIInChI=1S/C17H26N2/c1-3-17-16-9-15(10-18(2)13-16)12-19(17)11-14-7-5-4-6-8-14/h4-8,15-17H,3,9-13H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyILLLJSCAEIMYLZ-IKGGRYGDSA-N
MW258.41 g/mol
LogP2.85
Rot. Bonds3

About (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane

(1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane (PubChem CID 102245036) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name(1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane
PubChem CID102245036
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane
SMILESCC[C@H]1[C@H]2C[C@H](CN(C)C2)CN1Cc1ccccc1
InChIInChI=1S/C17H26N2/c1-3-17-16-9-15(10-18(2)13-16)12-19(17)11-14-7-5-4-6-8-14/h4-8,15-17H,3,9-13H2,1-2H3/t15-,16+,17+/m1/s1
InChIKeyILLLJSCAEIMYLZ-IKGGRYGDSA-N
XLogP2.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The IUPAC name of (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane (CID 102245036) is (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The canonical SMILES for (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane is CC[C@H]1[C@H]2C[C@H](CN(C)C2)CN1Cc1ccccc1.
What is the InChIKey of (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
The InChIKey is ILLLJSCAEIMYLZ-IKGGRYGDSA-N. The full InChI is InChI=1S/C17H26N2/c1-3-17-16-9-15(10-18(2)13-16)12-19(17)11-14-7-5-4-6-8-14/h4-8,15-17H,3,9-13H2,1-2H3/t15-,16+,17+/m1/s1.
What are the key properties of (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane?
(1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane has a molecular weight of 258.41 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R)-3-benzyl-2-ethyl-7-methyl-3,7-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 102245036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).