(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride

C15H24ClN3O — CID 57394947

IUPAC(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCCO[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.Cl
InChIInChI=1S/C15H23N3O.ClH/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14;/h5-6,10-11,13,16H,4,7-9H2,1-3H3;1H/t10-,11+,13-;/m1./s1
InChIKeySTKGHISQKCYNJI-GYBQEXSMSA-N
MW297.83 g/mol
LogP2.32
Rot. Bonds3

About (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride

(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride (PubChem CID 57394947) has the molecular formula C15H24ClN3O and a molecular weight of 297.83 g/mol. Its IUPAC name is (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride.

Molecular Properties

Compound Name(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride
PubChem CID57394947
Molecular FormulaC15H24ClN3O
Molecular Weight297.83 g/mol
Exact Mass297.16
IUPAC Name(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCCO[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.Cl
InChIInChI=1S/C15H23N3O.ClH/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14;/h5-6,10-11,13,16H,4,7-9H2,1-3H3;1H/t10-,11+,13-;/m1./s1
InChIKeySTKGHISQKCYNJI-GYBQEXSMSA-N
XLogP2.32
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride?
The IUPAC name of (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride (CID 57394947) is (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride.
What is the SMILES notation for (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride?
The canonical SMILES for (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride is CCO[C@@H](C)c1ccc2c(n1)N1[C@@H](CNC[C@H]1C)C2.Cl.
What is the InChIKey of (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride?
The InChIKey is STKGHISQKCYNJI-GYBQEXSMSA-N. The full InChI is InChI=1S/C15H23N3O.ClH/c1-4-19-11(3)14-6-5-12-7-13-9-16-8-10(2)18(13)15(12)17-14;/h5-6,10-11,13,16H,4,7-9H2,1-3H3;1H/t10-,11+,13-;/m1./s1.
What are the key properties of (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride?
(9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride has a molecular weight of 297.83 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R,13R)-4-[(1S)-1-ethoxyethyl]-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5-triene;hydrochloride is sourced from PubChem (CID 57394947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).