3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride

C23H28ClNO — CID 3047955

IUPAC3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride
SMILESC[C@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCC(=O)c1ccccc1.Cl
InChIInChI=1S/C23H27NO.ClH/c1-17-21-16-19-10-6-7-11-20(19)23(17,2)13-15-24(21)14-12-22(25)18-8-4-3-5-9-18;/h3-11,17,21H,12-16H2,1-2H3;1H/t17-,21-,23+;/m0./s1
InChIKeyQMXCEBLKZUFVLL-VUIQLPRTSA-N
MW369.94 g/mol
LogP4.91
Rot. Bonds4

About 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride

3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride (PubChem CID 3047955) has the molecular formula C23H28ClNO and a molecular weight of 369.94 g/mol. Its IUPAC name is 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride
PubChem CID3047955
Molecular FormulaC23H28ClNO
Molecular Weight369.94 g/mol
Exact Mass369.19
IUPAC Name3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride
SMILESC[C@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCC(=O)c1ccccc1.Cl
InChIInChI=1S/C23H27NO.ClH/c1-17-21-16-19-10-6-7-11-20(19)23(17,2)13-15-24(21)14-12-22(25)18-8-4-3-5-9-18;/h3-11,17,21H,12-16H2,1-2H3;1H/t17-,21-,23+;/m0./s1
InChIKeyQMXCEBLKZUFVLL-VUIQLPRTSA-N
XLogP4.91
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.94
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride?
The IUPAC name of 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride (CID 3047955) is 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride is C[C@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCC(=O)c1ccccc1.Cl.
What is the InChIKey of 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride?
The InChIKey is QMXCEBLKZUFVLL-VUIQLPRTSA-N. The full InChI is InChI=1S/C23H27NO.ClH/c1-17-21-16-19-10-6-7-11-20(19)23(17,2)13-15-24(21)14-12-22(25)18-8-4-3-5-9-18;/h3-11,17,21H,12-16H2,1-2H3;1H/t17-,21-,23+;/m0./s1.
What are the key properties of 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride?
3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride has a molecular weight of 369.94 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,9S,13R)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl]-1-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 3047955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).