oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene

C22H25NO4 — CID 3063883

IUPACoxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
SMILESO=C(O)C(=O)O.c1ccc(CCN2CCCC3CC2c2ccccc23)cc1
InChIInChI=1S/C20H23N.C2H2O4/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19;3-1(4)2(5)6/h1-5,7-8,10-11,17,20H,6,9,12-15H2;(H,3,4)(H,5,6)
InChIKeyZWLKJPIQVOUHBB-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.71
Rot. Bonds3

About oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene

oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene (PubChem CID 3063883) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene.

Molecular Properties

Compound Nameoxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
PubChem CID3063883
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Nameoxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene
SMILESO=C(O)C(=O)O.c1ccc(CCN2CCCC3CC2c2ccccc23)cc1
InChIInChI=1S/C20H23N.C2H2O4/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19;3-1(4)2(5)6/h1-5,7-8,10-11,17,20H,6,9,12-15H2;(H,3,4)(H,5,6)
InChIKeyZWLKJPIQVOUHBB-UHFFFAOYSA-N
XLogP3.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The IUPAC name of oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene (CID 3063883) is oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene.
What is the SMILES notation for oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The canonical SMILES for oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene is O=C(O)C(=O)O.c1ccc(CCN2CCCC3CC2c2ccccc23)cc1.
What is the InChIKey of oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
The InChIKey is ZWLKJPIQVOUHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.C2H2O4/c1-2-7-16(8-3-1)12-14-21-13-6-9-17-15-20(21)19-11-5-4-10-18(17)19;3-1(4)2(5)6/h1-5,7-8,10-11,17,20H,6,9,12-15H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene?
oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene has a molecular weight of 367.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;9-(2-phenylethyl)-9-azatricyclo[6.4.1.02,7]trideca-2,4,6-triene is sourced from PubChem (CID 3063883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).