(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate

C22H25NO2 — CID 90673755

IUPAC(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C1(c3ccccc3)CCN(C)C(C2)C1C
InChIInChI=1S/C22H25NO2/c1-15-21-13-17-9-10-19(25-16(2)24)14-20(17)22(15,11-12-23(21)3)18-7-5-4-6-8-18/h4-10,14-15,21H,11-13H2,1-3H3
InChIKeyOLZYQTRFIDAFCG-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.79
Rot. Bonds2

About (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate

(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate (PubChem CID 90673755) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate.

Molecular Properties

Compound Name(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate
PubChem CID90673755
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate
SMILESCC(=O)Oc1ccc2c(c1)C1(c3ccccc3)CCN(C)C(C2)C1C
InChIInChI=1S/C22H25NO2/c1-15-21-13-17-9-10-19(25-16(2)24)14-20(17)22(15,11-12-23(21)3)18-7-5-4-6-8-18/h4-10,14-15,21H,11-13H2,1-3H3
InChIKeyOLZYQTRFIDAFCG-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate?
The IUPAC name of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate (CID 90673755) is (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate.
What is the SMILES notation for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate?
The canonical SMILES for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate is CC(=O)Oc1ccc2c(c1)C1(c3ccccc3)CCN(C)C(C2)C1C.
What is the InChIKey of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate?
The InChIKey is OLZYQTRFIDAFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-15-21-13-17-9-10-19(25-16(2)24)14-20(17)22(15,11-12-23(21)3)18-7-5-4-6-8-18/h4-10,14-15,21H,11-13H2,1-3H3.
What are the key properties of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate?
(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate has a molecular weight of 335.45 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) acetate is sourced from PubChem (CID 90673755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).