2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene

C32H34N2O2 — CID 18780620

About 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene

2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene (PubChem CID 18780620) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene.

Molecular Properties

• Compound Name: 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
• PubChem CID: 18780620
• Molecular Formula: C32H34N2O2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.26
• IUPAC Name: 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
• SMILES: CCc1c(-c2ccc(OC)cc2)c2c(-c3ccc(OCCN4CCCCC4)cc3)cc3cccc1n32
• InChI: InChI=1S/C32H34N2O2/c1-3-28-30-9-7-8-25-22-29(32(34(25)30)31(28)24-12-14-26(35-2)15-13-24)23-10-16-27(17-11-23)36-21-20-33-18-5-4-6-19-33/h7-17,22H,3-6,18-21H2,1-2H3
• InChIKey: LXYBGQXBBPCUQT-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 26.11 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?

The IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene (CID 18780620) is 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene.

What is the SMILES notation for 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?

The canonical SMILES for 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene is CCc1c(-c2ccc(OC)cc2)c2c(-c3ccc(OCCN4CCCCC4)cc3)cc3cccc1n32.

What is the InChIKey of 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?

The InChIKey is LXYBGQXBBPCUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-3-28-30-9-7-8-25-22-29(32(34(25)30)31(28)24-12-14-26(35-2)15-13-24)23-10-16-27(17-11-23)36-21-20-33-18-5-4-6-19-33/h7-17,22H,3-6,18-21H2,1-2H3.

What are the key properties of 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?

2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene has a molecular weight of 478.64 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-(4-methoxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 18780620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).