(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol

C16H23NO2 — CID 134834620

IUPAC(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol
SMILESC[C@@]12CCN(Cc3ccccc3)[C@@H](CC[C@@H]1O)[C@@H]2O
InChIInChI=1S/C16H23NO2/c1-16-9-10-17(11-12-5-3-2-4-6-12)13(15(16)19)7-8-14(16)18/h2-6,13-15,18-19H,7-11H2,1H3/t13-,14-,15-,16+/m0/s1
InChIKeyCQGSVRCSRKIJGG-YHUYYLMFSA-N
MW261.36 g/mol
LogP1.78
Rot. Bonds2

About (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol

(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol (PubChem CID 134834620) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol.

Molecular Properties

Compound Name(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol
PubChem CID134834620
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol
SMILESC[C@@]12CCN(Cc3ccccc3)[C@@H](CC[C@@H]1O)[C@@H]2O
InChIInChI=1S/C16H23NO2/c1-16-9-10-17(11-12-5-3-2-4-6-12)13(15(16)19)7-8-14(16)18/h2-6,13-15,18-19H,7-11H2,1H3/t13-,14-,15-,16+/m0/s1
InChIKeyCQGSVRCSRKIJGG-YHUYYLMFSA-N
XLogP1.78
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol?
The IUPAC name of (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol (CID 134834620) is (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol.
What is the SMILES notation for (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol?
The canonical SMILES for (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol is C[C@@]12CCN(Cc3ccccc3)[C@@H](CC[C@@H]1O)[C@@H]2O.
What is the InChIKey of (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol?
The InChIKey is CQGSVRCSRKIJGG-YHUYYLMFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16-9-10-17(11-12-5-3-2-4-6-12)13(15(16)19)7-8-14(16)18/h2-6,13-15,18-19H,7-11H2,1H3/t13-,14-,15-,16+/m0/s1.
What are the key properties of (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol?
(1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol has a molecular weight of 261.36 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S,9R)-2-benzyl-5-methyl-2-azabicyclo[3.3.1]nonane-6,9-diol is sourced from PubChem (CID 134834620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).