4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde

C23H27N3O4 — CID 167010802

IUPAC4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde
SMILESCCc1cc(C(=O)N2Cc3ccc(CN4CCN(C=O)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H27N3O4/c1-2-17-10-20(22(29)11-21(17)28)23(30)26-13-18-4-3-16(9-19(18)14-26)12-24-5-7-25(15-27)8-6-24/h3-4,9-11,15,28-29H,2,5-8,12-14H2,1H3
InChIKeyWSESXRATTWVUIG-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.09
Rot. Bonds5

About 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde

4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 167010802) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde
PubChem CID167010802
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde
SMILESCCc1cc(C(=O)N2Cc3ccc(CN4CCN(C=O)CC4)cc3C2)c(O)cc1O
InChIInChI=1S/C23H27N3O4/c1-2-17-10-20(22(29)11-21(17)28)23(30)26-13-18-4-3-16(9-19(18)14-26)12-24-5-7-25(15-27)8-6-24/h3-4,9-11,15,28-29H,2,5-8,12-14H2,1H3
InChIKeyWSESXRATTWVUIG-UHFFFAOYSA-N
XLogP2.09
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 162740638
(5-ethyl-2,4-dihydroxyphenyl)-[5-[2-[ethyl(methyl)amino]ethylamino]-1,3-dihydroisoindol-2-yl]methanone
CID 59014933
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
[1-[2-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]ethoxy]-3,3-dimethylbutan-2-yl] carbamate
CID 175363391
tert-butyl N-[5-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]pentyl]carbamate
CID 156808286
1-[[6-hydroxy-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-1H-indazol-3-yl]methyl]pyrrolidin-2-one
CID 162311413
1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]pyrazole-4-carboxylic acid
CID 178031323
bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid
CID 158155331
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
CID 44516227

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde (CID 167010802) is 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde is CCc1cc(C(=O)N2Cc3ccc(CN4CCN(C=O)CC4)cc3C2)c(O)cc1O.
What is the InChIKey of 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde?
The InChIKey is WSESXRATTWVUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-2-17-10-20(22(29)11-21(17)28)23(30)26-13-18-4-3-16(9-19(18)14-26)12-24-5-7-25(15-27)8-6-24/h3-4,9-11,15,28-29H,2,5-8,12-14H2,1H3.
What are the key properties of 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde?
4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 409.49 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 167010802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).