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

C46H54N2O3 — CID 18707058

IUPAC2-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
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(COCCCCCCCCN3CCCCC3)cc3c(OCc4ccccc4)ccc1n32
InChIInChI=1S/C46H54N2O3/c1-2-41-42-26-27-44(51-34-37-20-12-8-13-21-37)43-32-39(35-49-31-17-6-4-3-5-14-28-47-29-15-9-16-30-47)46(48(42)43)45(41)38-22-24-40(25-23-38)50-33-36-18-10-7-11-19-36/h7-8,10-13,18-27,32H,2-6,9,14-17,28-31,33-35H2,1H3
InChIKeySKNAGFNHEOMMOL-UHFFFAOYSA-N
MW682.95 g/mol
LogP11.26
Rot. Bonds19

About 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

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 (PubChem CID 18707058) has the molecular formula C46H54N2O3 and a molecular weight of 682.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID18707058
Molecular FormulaC46H54N2O3
Molecular Weight682.95 g/mol
Exact Mass682.41
IUPAC Name2-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
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(COCCCCCCCCN3CCCCC3)cc3c(OCc4ccccc4)ccc1n32
InChIInChI=1S/C46H54N2O3/c1-2-41-42-26-27-44(51-34-37-20-12-8-13-21-37)43-32-39(35-49-31-17-6-4-3-5-14-28-47-29-15-9-16-30-47)46(48(42)43)45(41)38-22-24-40(25-23-38)50-33-36-18-10-7-11-19-36/h7-8,10-13,18-27,32H,2-6,9,14-17,28-31,33-35H2,1H3
InChIKeySKNAGFNHEOMMOL-UHFFFAOYSA-N
XLogP11.26
TPSA35.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
CID 18706974
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
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-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
3-(4-hydroxyphenyl)-5-(3-piperidin-1-ylpropoxymethyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaen-2-ol
CID 54220458
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
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-[7-[4-[(4-fluorophenyl)methoxy]phenoxy]heptyl]piperidine
CID 54061741
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(COCCCCCCCCN3CCCCC3)cc3c(OCc4ccccc4)ccc1n32.
What is the InChIKey of 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?
The InChIKey is SKNAGFNHEOMMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O3/c1-2-41-42-26-27-44(51-34-37-20-12-8-13-21-37)43-32-39(35-49-31-17-6-4-3-5-14-28-47-29-15-9-16-30-47)46(48(42)43)45(41)38-22-24-40(25-23-38)50-33-36-18-10-7-11-19-36/h7-8,10-13,18-27,32H,2-6,9,14-17,28-31,33-35H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 682.95 g/mol, XLogP of 11.26, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18707058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).