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

C27H36N4O3 — CID 123474687

IUPAC[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
SMILESCC(C)c1ccc(OC(=O)N(C)C)c(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c1
InChIInChI=1S/C27H36N4O3/c1-19(2)21-8-9-25(34-27(33)28(3)4)24(15-21)26(32)31-17-22-7-6-20(14-23(22)18-31)16-30-12-10-29(5)11-13-30/h6-9,14-15,19H,10-13,16-18H2,1-5H3
InChIKeyNDQKSXIVYYHLFE-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.77
Rot. Bonds5

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

[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate (PubChem CID 123474687) has the molecular formula C27H36N4O3 and a molecular weight of 464.61 g/mol. Its IUPAC name is [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
PubChem CID123474687
Molecular FormulaC27H36N4O3
Molecular Weight464.61 g/mol
Exact Mass464.28
IUPAC Name[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate
SMILESCC(C)c1ccc(OC(=O)N(C)C)c(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c1
InChIInChI=1S/C27H36N4O3/c1-19(2)21-8-9-25(34-27(33)28(3)4)24(15-21)26(32)31-17-22-7-6-20(14-23(22)18-31)16-30-12-10-29(5)11-13-30/h6-9,14-15,19H,10-13,16-18H2,1-5H3
InChIKeyNDQKSXIVYYHLFE-UHFFFAOYSA-N
XLogP3.77
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[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-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-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;hydrochloride
CID 46915025
[5-hydroxy-4-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-2-propan-2-ylphenyl] morpholine-4-carboxylate
CID 44516230
bis[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone;(2S)-2-hydroxypropanoic acid
CID 158155331
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
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
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
2-[4-[[4-[[2-[2,4-bis(phenylmethoxy)-5-propan-2-ylbenzoyl]-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid
CID 178031044
4-[[2-(5-ethyl-2,4-dihydroxybenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazine-1-carbaldehyde
CID 167010802
[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 [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate?
The IUPAC name of [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate (CID 123474687) is [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate is CC(C)c1ccc(OC(=O)N(C)C)c(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c1.
What is the InChIKey of [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate?
The InChIKey is NDQKSXIVYYHLFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3/c1-19(2)21-8-9-25(34-27(33)28(3)4)24(15-21)26(32)31-17-22-7-6-20(14-23(22)18-31)16-30-12-10-29(5)11-13-30/h6-9,14-15,19H,10-13,16-18H2,1-5H3.
What are the key properties of [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate?
[2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate has a molecular weight of 464.61 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindole-2-carbonyl]-4-propan-2-ylphenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 123474687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).