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

C28H23NO6 — CID 18706977

IUPAC6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(C(=O)O)c(C(=O)O)c3ccc(CO)c1n32
InChIInChI=1S/C28H23NO6/c1-2-20-22(17-8-11-19(12-9-17)35-15-16-6-4-3-5-7-16)26-24(28(33)34)23(27(31)32)21-13-10-18(14-30)25(20)29(21)26/h3-13,30H,2,14-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyDWGKBBWICUHZCF-UHFFFAOYSA-N
MW469.49 g/mol
LogP5.23
Rot. Bonds8

About 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

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 (PubChem CID 18706977) has the molecular formula C28H23NO6 and a molecular weight of 469.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
PubChem CID18706977
Molecular FormulaC28H23NO6
Molecular Weight469.49 g/mol
Exact Mass469.15
IUPAC Name6-ethyl-8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylic acid
SMILESCCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(C(=O)O)c(C(=O)O)c3ccc(CO)c1n32
InChIInChI=1S/C28H23NO6/c1-2-20-22(17-8-11-19(12-9-17)35-15-16-6-4-3-5-7-16)26-24(28(33)34)23(27(31)32)21-13-10-18(14-30)25(20)29(21)26/h3-13,30H,2,14-15H2,1H3,(H,31,32)(H,33,34)
InChIKeyDWGKBBWICUHZCF-UHFFFAOYSA-N
XLogP5.23
TPSA108.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.49
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-pentaene-2,3-dicarboxylic acid
CID 18706922
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
[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
dimethyl 8-(hydroxymethyl)-5-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1,3,5,7,9-pentaene-2,3-dicarboxylate
CID 18706950
2-ethyl-5-(methoxymethyl)-3-(4-phenylmethoxyphenyl)-11-azatricyclo[5.3.1.04,11]undeca-1(10),2,4,6,8-pentaene
CID 18706974
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
N-[1-ethyl-2-(4-phenylmethoxyphenyl)indolizin-6-yl]acetamide
CID 18706907
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
[3,5-difluoro-4-(4-phenylmethoxyphenyl)phenyl]methanol;ethanol
CID 70007811
4-phenylmethoxybenzoic acid
CID 68896574
[3-(hydroxymethyl)-2-methylindol-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 99971797
5,6-diethyl-3-phenylmethoxypyridazine-4-carboxylic acid
CID 80517770

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(-c2ccc(OCc3ccccc3)cc2)c2c(C(=O)O)c(C(=O)O)c3ccc(CO)c1n32.
What is the InChIKey of 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?
The InChIKey is DWGKBBWICUHZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO6/c1-2-20-22(17-8-11-19(12-9-17)35-15-16-6-4-3-5-7-16)26-24(28(33)34)23(27(31)32)21-13-10-18(14-30)25(20)29(21)26/h3-13,30H,2,14-15H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 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?
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 has a molecular weight of 469.49 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 18706977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).