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

C26H23NO — CID 139914978

IUPAC6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
SMILESCCc1c(-c2ccc(OC)cc2)c2cc(Cc3ccccc3)c3cccc1n32
InChIInChI=1S/C26H23NO/c1-3-22-24-11-7-10-23-20(16-18-8-5-4-6-9-18)17-25(27(23)24)26(22)19-12-14-21(28-2)15-13-19/h4-15,17H,3,16H2,1-2H3
InChIKeyKEVXUGAWPZRGES-UHFFFAOYSA-N
MW365.48 g/mol
LogP6.36
Rot. Bonds5

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

6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene (PubChem CID 139914978) has the molecular formula C26H23NO and a molecular weight of 365.48 g/mol. Its IUPAC name is 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
PubChem CID139914978
Molecular FormulaC26H23NO
Molecular Weight365.48 g/mol
Exact Mass365.18
IUPAC Name6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
SMILESCCc1c(-c2ccc(OC)cc2)c2cc(Cc3ccccc3)c3cccc1n32
InChIInChI=1S/C26H23NO/c1-3-22-24-11-7-10-23-20(16-18-8-5-4-6-9-18)17-25(27(23)24)26(22)19-12-14-21(28-2)15-13-19/h4-15,17H,3,16H2,1-2H3
InChIKeyKEVXUGAWPZRGES-UHFFFAOYSA-N
XLogP6.36
TPSA13.64 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.48
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
The IUPAC name of 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene (CID 139914978) is 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene is CCc1c(-c2ccc(OC)cc2)c2cc(Cc3ccccc3)c3cccc1n32.
What is the InChIKey of 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
The InChIKey is KEVXUGAWPZRGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO/c1-3-22-24-11-7-10-23-20(16-18-8-5-4-6-9-18)17-25(27(23)24)26(22)19-12-14-21(28-2)15-13-19/h4-15,17H,3,16H2,1-2H3.
What are the key properties of 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene has a molecular weight of 365.48 g/mol, XLogP of 6.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 139914978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).