[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate

C29H40N4O4 — CID 44515927

IUPAC[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cc(O)c(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)cc1C(C)C
InChIInChI=1S/C29H40N4O4/c1-6-32(7-2)29(36)37-27-16-26(34)25(15-24(27)20(3)4)28(35)33-18-22-9-8-21(14-23(22)19-33)17-31-12-10-30(5)11-13-31/h8-9,14-16,20,34H,6-7,10-13,17-19H2,1-5H3
InChIKeyXUEUKRNPYQWRER-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.26
Rot. Bonds7

About [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate

[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate (PubChem CID 44515927) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
PubChem CID44515927
Molecular FormulaC29H40N4O4
Molecular Weight508.66 g/mol
Exact Mass508.30
IUPAC Name[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1cc(O)c(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)cc1C(C)C
InChIInChI=1S/C29H40N4O4/c1-6-32(7-2)29(36)37-27-16-26(34)25(15-24(27)20(3)4)28(35)33-18-22-9-8-21(14-23(22)19-33)17-31-12-10-30(5)11-13-31/h8-9,14-16,20,34H,6-7,10-13,17-19H2,1-5H3
InChIKeyXUEUKRNPYQWRER-UHFFFAOYSA-N
XLogP4.26
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
[5-hydroxy-2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] pyrrolidine-1-carboxylate
CID 44516227
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
CID 123474687
ethane;[5-hydroxy-4-[5-(morpholin-4-ylmethyl)-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] 5-amino-1-[amino(methyl)carbamoyl]imidazole-4-carboxylate
CID 142517970
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-[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
4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde
CID 167010802
ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 162740638
ethyl (2S)-2-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methylamino]propanoate
CID 54767296
ethane;(2-hydroxy-4-methoxy-5-propan-2-ylphenyl)-(5-methyl-1,3-dihydroisoindol-2-yl)methanone
CID 176552286

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate?
The IUPAC name of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate (CID 44515927) is [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate.
What is the SMILES notation for [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate?
The canonical SMILES for [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1cc(O)c(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)cc1C(C)C.
What is the InChIKey of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate?
The InChIKey is XUEUKRNPYQWRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-6-32(7-2)29(36)37-27-16-26(34)25(15-24(27)20(3)4)28(35)33-18-22-9-8-21(14-23(22)19-33)17-31-12-10-30(5)11-13-31/h8-9,14-16,20,34H,6-7,10-13,17-19H2,1-5H3.
What are the key properties of [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate?
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate has a molecular weight of 508.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] N,N-diethylcarbamate is sourced from PubChem (CID 44515927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).