(1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide

C16H24BrNO2 — CID 3048318

IUPAC(1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide
SMILESBr.CC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@]2(C)O
InChIInChI=1S/C16H23NO2.BrH/c1-4-16-7-8-17(3)14(15(16,2)19)9-11-5-6-12(18)10-13(11)16;/h5-6,10,14,18-19H,4,7-9H2,1-3H3;1H/t14-,15-,16-;/m0./s1
InChIKeyAJMYTWXLCANBJZ-NLQWVURJSA-N
MW342.28 g/mol
LogP2.63
Rot. Bonds1

About (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide

(1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide (PubChem CID 3048318) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide.

Molecular Properties

Compound Name(1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide
PubChem CID3048318
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name(1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide
SMILESBr.CC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@]2(C)O
InChIInChI=1S/C16H23NO2.BrH/c1-4-16-7-8-17(3)14(15(16,2)19)9-11-5-6-12(18)10-13(11)16;/h5-6,10,14,18-19H,4,7-9H2,1-3H3;1H/t14-,15-,16-;/m0./s1
InChIKeyAJMYTWXLCANBJZ-NLQWVURJSA-N
XLogP2.63
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
The IUPAC name of (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide (CID 3048318) is (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide.
What is the SMILES notation for (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
The canonical SMILES for (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide is Br.CC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@]2(C)O.
What is the InChIKey of (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
The InChIKey is AJMYTWXLCANBJZ-NLQWVURJSA-N. The full InChI is InChI=1S/C16H23NO2.BrH/c1-4-16-7-8-17(3)14(15(16,2)19)9-11-5-6-12(18)10-13(11)16;/h5-6,10,14,18-19H,4,7-9H2,1-3H3;1H/t14-,15-,16-;/m0./s1.
What are the key properties of (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
(1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide has a molecular weight of 342.28 g/mol, XLogP of 2.63, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-1-ethyl-10,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide is sourced from PubChem (CID 3048318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).