1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone

C28H25NO3 — CID 18707060

About 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone

1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone (PubChem CID 18707060) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone
• PubChem CID: 18707060
• Molecular Formula: C28H25NO3
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.18
• IUPAC Name: 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone
• SMILES: CCc1c(-c2ccc(OCc3ccccc3)cc2)c2cc(C(C)=O)c3ccc(CO)c1n32
• InChI: InChI=1S/C28H25NO3/c1-3-23-27(20-9-12-22(13-10-20)32-17-19-7-5-4-6-8-19)26-15-24(18(2)31)25-14-11-21(16-30)28(23)29(25)26/h4-15,30H,3,16-17H2,1-2H3
• InChIKey: XRMMZNQGBPBJRI-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone?

The IUPAC name of 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone (CID 18707060) is 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone.

What is the SMILES notation for 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone?

The canonical SMILES for 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2cc(C(C)=O)c3ccc(CO)c1n32.

What is the InChIKey of 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone?

The InChIKey is XRMMZNQGBPBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c1-3-23-27(20-9-12-22(13-10-20)32-17-19-7-5-4-6-8-19)26-15-24(18(2)31)25-14-11-21(16-30)28(23)29(25)26/h4-15,30H,3,16-17H2,1-2H3.

What are the key properties of 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone?

1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone has a molecular weight of 423.51 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]ethanone is sourced from PubChem (CID 18707060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).