(9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile

C17H20N2O2 — CID 134945182

IUPAC(9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile
SMILESCC=C1[C@H]2Cc3nc(OC)ccc3C1(C#N)CC(C)C2O
InChIInChI=1S/C17H20N2O2/c1-4-12-11-7-14-13(5-6-15(19-14)21-3)17(12,9-18)8-10(2)16(11)20/h4-6,10-11,16,20H,7-8H2,1-3H3/t10?,11-,16?,17?/m1/s1
InChIKeyMJDDDEFHWHUFMW-LQSQYOMLSA-N
MW284.36 g/mol
LogP2.37
Rot. Bonds1

About (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile

(9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile (PubChem CID 134945182) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile.

Molecular Properties

Compound Name(9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile
PubChem CID134945182
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile
SMILESCC=C1[C@H]2Cc3nc(OC)ccc3C1(C#N)CC(C)C2O
InChIInChI=1S/C17H20N2O2/c1-4-12-11-7-14-13(5-6-15(19-14)21-3)17(12,9-18)8-10(2)16(11)20/h4-6,10-11,16,20H,7-8H2,1-3H3/t10?,11-,16?,17?/m1/s1
InChIKeyMJDDDEFHWHUFMW-LQSQYOMLSA-N
XLogP2.37
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
The IUPAC name of (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile (CID 134945182) is (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile.
What is the SMILES notation for (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
The canonical SMILES for (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile is CC=C1[C@H]2Cc3nc(OC)ccc3C1(C#N)CC(C)C2O.
What is the InChIKey of (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
The InChIKey is MJDDDEFHWHUFMW-LQSQYOMLSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-12-11-7-14-13(5-6-15(19-14)21-3)17(12,9-18)8-10(2)16(11)20/h4-6,10-11,16,20H,7-8H2,1-3H3/t10?,11-,16?,17?/m1/s1.
What are the key properties of (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile?
(9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile has a molecular weight of 284.36 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-13-ethylidene-10-hydroxy-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carbonitrile is sourced from PubChem (CID 134945182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).