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

C27H27NO2 — CID 90673769

IUPAC(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate
SMILESCC1C2Cc3ccc(OC(=O)c4ccccc4)cc3C1(c1ccccc1)CCN2C
InChIInChI=1S/C27H27NO2/c1-19-25-17-21-13-14-23(30-26(29)20-9-5-3-6-10-20)18-24(21)27(19,15-16-28(25)2)22-11-7-4-8-12-22/h3-14,18-19,25H,15-17H2,1-2H3
InChIKeyKBDCWVIMNGSCTM-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.09
Rot. Bonds3

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

(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate (PubChem CID 90673769) has the molecular formula C27H27NO2 and a molecular weight of 397.52 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) benzoate.

Molecular Properties

Compound Name(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate
PubChem CID90673769
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate
SMILESCC1C2Cc3ccc(OC(=O)c4ccccc4)cc3C1(c1ccccc1)CCN2C
InChIInChI=1S/C27H27NO2/c1-19-25-17-21-13-14-23(30-26(29)20-9-5-3-6-10-20)18-24(21)27(19,15-16-28(25)2)22-11-7-4-8-12-22/h3-14,18-19,25H,15-17H2,1-2H3
InChIKeyKBDCWVIMNGSCTM-UHFFFAOYSA-N
XLogP5.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.09
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) benzoate?
The IUPAC name of (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate (CID 90673769) is (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate.
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) benzoate?
The canonical SMILES for (10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate is CC1C2Cc3ccc(OC(=O)c4ccccc4)cc3C1(c1ccccc1)CCN2C.
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) benzoate?
The InChIKey is KBDCWVIMNGSCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO2/c1-19-25-17-21-13-14-23(30-26(29)20-9-5-3-6-10-20)18-24(21)27(19,15-16-28(25)2)22-11-7-4-8-12-22/h3-14,18-19,25H,15-17H2,1-2H3.
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) benzoate?
(10,13-dimethyl-1-phenyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl) benzoate has a molecular weight of 397.52 g/mol, XLogP of 5.09, 3 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) benzoate is sourced from PubChem (CID 90673769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).