ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone

C26H36N2O2 — CID 162740638

IUPACethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC.CC(C)c1ccc(O)c(C(=O)N2Cc3ccc(CN4CCCCC4)cc3C2)c1
InChIInChI=1S/C24H30N2O2.C2H6/c1-17(2)19-8-9-23(27)22(13-19)24(28)26-15-20-7-6-18(12-21(20)16-26)14-25-10-4-3-5-11-25;1-2/h6-9,12-13,17,27H,3-5,10-11,14-16H2,1-2H3;1-2H3
InChIKeyIAEFIPWQGDKHIT-UHFFFAOYSA-N
MW408.59 g/mol
LogP5.68
Rot. Bonds4

About ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone

ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (PubChem CID 162740638) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone.

Molecular Properties

Compound Nameethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
PubChem CID162740638
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Nameethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
SMILESCC.CC(C)c1ccc(O)c(C(=O)N2Cc3ccc(CN4CCCCC4)cc3C2)c1
InChIInChI=1S/C24H30N2O2.C2H6/c1-17(2)19-8-9-23(27)22(13-19)24(28)26-15-20-7-6-18(12-21(20)16-26)14-25-10-4-3-5-11-25;1-2/h6-9,12-13,17,27H,3-5,10-11,14-16H2,1-2H3;1-2H3
InChIKeyIAEFIPWQGDKHIT-UHFFFAOYSA-N
XLogP5.68
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 123474687
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
CID 44516227
5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole
CID 135197011
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
CID 44515927
4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde
CID 167010802
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
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-[[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
1-[[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methyl]-2-oxopyridine-4-carboxylic acid
CID 178030982
[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

Frequently Asked Questions

What is the IUPAC name of ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
The IUPAC name of ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (CID 162740638) is ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone.
What is the SMILES notation for ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
The canonical SMILES for ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone is CC.CC(C)c1ccc(O)c(C(=O)N2Cc3ccc(CN4CCCCC4)cc3C2)c1.
What is the InChIKey of ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
The InChIKey is IAEFIPWQGDKHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C2H6/c1-17(2)19-8-9-23(27)22(13-19)24(28)26-15-20-7-6-18(12-21(20)16-26)14-25-10-4-3-5-11-25;1-2/h6-9,12-13,17,27H,3-5,10-11,14-16H2,1-2H3;1-2H3.
What are the key properties of ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone?
ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone has a molecular weight of 408.59 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone is sourced from PubChem (CID 162740638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).