2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene

C27H25NO2 — CID 18706974

IUPAC2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(COC)cc3cccc1n32
InChIInChI=1S/C27H25NO2/c1-3-24-25-11-7-10-22-16-21(18-29-2)27(28(22)25)26(24)20-12-14-23(15-13-20)30-17-19-8-5-4-6-9-19/h4-16H,3,17-18H2,1-2H3
InChIKeyBXBNCXZBXHCBJF-UHFFFAOYSA-N
MW395.50 g/mol
LogP6.49
Rot. Bonds7

About 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene

2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene (PubChem CID 18706974) has the molecular formula C27H25NO2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene.

Molecular Properties

Compound Name2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
PubChem CID18706974
Molecular FormulaC27H25NO2
Molecular Weight395.50 g/mol
Exact Mass395.19
IUPAC Name2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(COC)cc3cccc1n32
InChIInChI=1S/C27H25NO2/c1-3-24-25-11-7-10-22-16-21(18-29-2)27(28(22)25)26(24)20-12-14-23(15-13-20)30-17-19-8-5-4-6-9-19/h4-16H,3,17-18H2,1-2H3
InChIKeyBXBNCXZBXHCBJF-UHFFFAOYSA-N
XLogP6.49
TPSA22.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-3-yl]methanol
CID 18707037
6-ethyl-10-phenylmethoxy-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene-2,3-dicarboxylic acid
CID 18706922
7-[6-ethyl-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaen-2-yl]heptanoic acid
CID 18706933
6-benzyl-2-ethyl-3-(4-methoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
CID 139914978
2-ethyl-8-phenylmethoxy-3-(4-phenylmethoxyphenyl)-5-(8-piperidin-1-yloctoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene
CID 18707058
6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
CID 18706977
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
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
3-ethyl-2-(4-methoxyphenyl)-11-oxa-14-azatetracyclo[6.5.1.04,14.09,13]tetradeca-1,3,5,7,9(13)-pentaene-10,12-dione
CID 56625040
2-bromo-4-methoxy-1-(4-phenylmethoxyphenyl)benzene
CID 91451800
9-[4-[[3,5-bis(phenoxymethyl)phenoxy]methyl]phenyl]-10-[4-[[3-[[4-[10-[4-[[3,5-bis(phenoxymethyl)phenoxy]methyl]phenyl]anthracen-9-yl]phenyl]methoxy]-5-(methoxymethyl)phenoxy]methyl]phenyl]anthracene
CID 90192995
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
The IUPAC name of 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene (CID 18706974) is 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene.
What is the SMILES notation for 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
The canonical SMILES for 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(COC)cc3cccc1n32.
What is the InChIKey of 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
The InChIKey is BXBNCXZBXHCBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO2/c1-3-24-25-11-7-10-22-16-21(18-29-2)27(28(22)25)26(24)20-12-14-23(15-13-20)30-17-19-8-5-4-6-9-19/h4-16H,3,17-18H2,1-2H3.
What are the key properties of 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene?
2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene has a molecular weight of 395.50 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene is sourced from PubChem (CID 18706974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).