(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride

C18H24ClNO2 — CID 70550884

IUPAC(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
SMILESCOc1ccc2c(c1)[C@]13CCN[C@H](C2)[C@@H]1C[C@H](C)C(=O)C3.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-11-7-15-16-8-12-3-4-13(21-2)9-14(12)18(15,5-6-19-16)10-17(11)20;/h3-4,9,11,15-16,19H,5-8,10H2,1-2H3;1H/t11-,15-,16+,18+;/m0./s1
InChIKeyAKOVJGSTOWNGCL-BJLGAWORSA-N
MW321.85 g/mol
LogP2.89
Rot. Bonds1

About (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride

(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride (PubChem CID 70550884) has the molecular formula C18H24ClNO2 and a molecular weight of 321.85 g/mol. Its IUPAC name is (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride.

Molecular Properties

Compound Name(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
PubChem CID70550884
Molecular FormulaC18H24ClNO2
Molecular Weight321.85 g/mol
Exact Mass321.15
IUPAC Name(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
SMILESCOc1ccc2c(c1)[C@]13CCN[C@H](C2)[C@@H]1C[C@H](C)C(=O)C3.Cl
InChIInChI=1S/C18H23NO2.ClH/c1-11-7-15-16-8-12-3-4-13(21-2)9-14(12)18(15,5-6-19-16)10-17(11)20;/h3-4,9,11,15-16,19H,5-8,10H2,1-2H3;1H/t11-,15-,16+,18+;/m0./s1
InChIKeyAKOVJGSTOWNGCL-BJLGAWORSA-N
XLogP2.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The IUPAC name of (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride (CID 70550884) is (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride.
What is the SMILES notation for (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The canonical SMILES for (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride is COc1ccc2c(c1)[C@]13CCN[C@H](C2)[C@@H]1C[C@H](C)C(=O)C3.Cl.
What is the InChIKey of (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
The InChIKey is AKOVJGSTOWNGCL-BJLGAWORSA-N. The full InChI is InChI=1S/C18H23NO2.ClH/c1-11-7-15-16-8-12-3-4-13(21-2)9-14(12)18(15,5-6-19-16)10-17(11)20;/h3-4,9,11,15-16,19H,5-8,10H2,1-2H3;1H/t11-,15-,16+,18+;/m0./s1.
What are the key properties of (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride?
(1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride has a molecular weight of 321.85 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10R,12S)-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride is sourced from PubChem (CID 70550884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).