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

C15H22BrNO2 — CID 3048322

IUPAC(1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide
SMILESBr.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)O
InChIInChI=1S/C15H21NO2.BrH/c1-14-6-7-16(3)13(15(14,2)18)8-10-4-5-11(17)9-12(10)14;/h4-5,9,13,17-18H,6-8H2,1-3H3;1H/t13-,14-,15-;/m0./s1
InChIKeyDIOBDWQDZMMZHF-WDTSGDEMSA-N
MW328.25 g/mol
LogP2.24
Rot. Bonds

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

(1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide (PubChem CID 3048322) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is (1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide.

Molecular Properties

Compound Name(1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide
PubChem CID3048322
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name(1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide
SMILESBr.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)O
InChIInChI=1S/C15H21NO2.BrH/c1-14-6-7-16(3)13(15(14,2)18)8-10-4-5-11(17)9-12(10)14;/h4-5,9,13,17-18H,6-8H2,1-3H3;1H/t13-,14-,15-;/m0./s1
InChIKeyDIOBDWQDZMMZHF-WDTSGDEMSA-N
XLogP2.24
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9S,13R)-1,10,13-trimethyl-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)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
The IUPAC name of (1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide (CID 3048322) is (1S,9S,13R)-1,10,13-trimethyl-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)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
The canonical SMILES for (1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide is Br.CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@]2(C)O.
What is the InChIKey of (1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
The InChIKey is DIOBDWQDZMMZHF-WDTSGDEMSA-N. The full InChI is InChI=1S/C15H21NO2.BrH/c1-14-6-7-16(3)13(15(14,2)18)8-10-4-5-11(17)9-12(10)14;/h4-5,9,13,17-18H,6-8H2,1-3H3;1H/t13-,14-,15-;/m0./s1.
What are the key properties of (1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide?
(1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide has a molecular weight of 328.25 g/mol, XLogP of 2.24, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4,13-diol;hydrobromide is sourced from PubChem (CID 3048322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).