4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one

C94H109N11O10S — CID 159381999

IUPAC4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCSc2ccccc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCn2ccnc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C37H41N3O4.C30H35N3O3S.C27H33N5O3/c1-42-35-19-18-29(25-36(35)43-2)33(17-10-24-44-30-13-7-4-8-14-30)40-27-32-31(37(40)41)15-9-16-34(32)39-22-20-38(21-23-39)26-28-11-5-3-6-12-28;1-35-28-14-13-22(20-29(28)36-2)26(12-7-19-37-23-8-4-3-5-9-23)33-21-25-24(30(33)34)10-6-11-27(25)32-17-15-31-16-18-32;1-34-25-9-8-20(17-26(25)35-2)23(7-4-13-30-14-10-29-19-30)32-18-22-21(27(32)33)5-3-6-24(22)31-15-11-28-12-16-31/h3-9,11-16,18-19,25,33H,10,17,20-24,26-27H2,1-2H3;3-6,8-11,13-14,20,26,31H,7,12,15-19,21H2,1-2H3;3,5-6,8-10,14,17,19,23,28H,4,7,11-13,15-16,18H2,1-2H3/t33-;26-;23-/m111/s1
InChIKeyLLAKNMLKCHUUOX-NSNSPHJHSA-N
MW1585.04 g/mol
LogP15.45
Rot. Bonds31

About 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one

4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one (PubChem CID 159381999) has the molecular formula C94H109N11O10S and a molecular weight of 1585.04 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
PubChem CID159381999
Molecular FormulaC94H109N11O10S
Molecular Weight1585.04 g/mol
Exact Mass1583.81
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCSc2ccccc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCn2ccnc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC
InChIInChI=1S/C37H41N3O4.C30H35N3O3S.C27H33N5O3/c1-42-35-19-18-29(25-36(35)43-2)33(17-10-24-44-30-13-7-4-8-14-30)40-27-32-31(37(40)41)15-9-16-34(32)39-22-20-38(21-23-39)26-28-11-5-3-6-12-28;1-35-28-14-13-22(20-29(28)36-2)26(12-7-19-37-23-8-4-3-5-9-23)33-21-25-24(30(33)34)10-6-11-27(25)32-17-15-31-16-18-32;1-34-25-9-8-20(17-26(25)35-2)23(7-4-13-30-14-10-29-19-30)32-18-22-21(27(32)33)5-3-6-24(22)31-15-11-28-12-16-31/h3-9,11-16,18-19,25,33H,10,17,20-24,26-27H2,1-2H3;3-6,8-11,13-14,20,26,31H,7,12,15-19,21H2,1-2H3;3,5-6,8-10,14,17,19,23,28H,4,7,11-13,15-16,18H2,1-2H3/t33-;26-;23-/m111/s1
InChIKeyLLAKNMLKCHUUOX-NSNSPHJHSA-N
XLogP15.45
TPSA180.38 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001585.04
LogP ≤ 515.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one with MolForge

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Related Compounds

2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(4-methylpyrimidin-2-yl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-methyltetrazol-5-yl)sulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 161110360
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 25128370
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-[4-(methylamino)piperidin-1-yl]-3H-isoindol-1-one
CID 58497152
(1-methylimidazol-2-yl) N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate
CID 67139839
2-[1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 74389362
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-(3-oxo-7-piperidin-1-yl-1H-isoindol-2-yl)butyl]-N-methylthiophene-2-sulfonamide
CID 157377672
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,3-dimethylimidazole-4-sulfonamide;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyrimidin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 157437004
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1,2-dimethylimidazole-4-sulfonamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2-dimethylpropanamide;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]thiophene-2-carboxamide
CID 157468211
2-[(1R)-4-(1,3-dihydroisoindol-2-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 157793850
4-[2-(benzylamino)ethylamino]-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-[(3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione;4-(4-benzylpiperazin-1-yl)-2-(3-imidazol-1-ylpropyl)isoindole-1,3-dione;2-[(3,4-dimethoxyphenyl)-phenylmethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 158062331
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 158092860
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[furan-2-ylmethyl(methyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[methyl(thiophen-2-ylmethyl)amino]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;hydrate
CID 158149235

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one (CID 159381999) is 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one is COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCSc2ccccc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCn2ccnc2)N2Cc3c(cccc3N3CCNCC3)C2=O)cc1OC.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
The InChIKey is LLAKNMLKCHUUOX-NSNSPHJHSA-N. The full InChI is InChI=1S/C37H41N3O4.C30H35N3O3S.C27H33N5O3/c1-42-35-19-18-29(25-36(35)43-2)33(17-10-24-44-30-13-7-4-8-14-30)40-27-32-31(37(40)41)15-9-16-34(32)39-22-20-38(21-23-39)26-28-11-5-3-6-12-28;1-35-28-14-13-22(20-29(28)36-2)26(12-7-19-37-23-8-4-3-5-9-23)33-21-25-24(30(33)34)10-6-11-27(25)32-17-15-31-16-18-32;1-34-25-9-8-20(17-26(25)35-2)23(7-4-13-30-14-10-29-19-30)32-18-22-21(27(32)33)5-3-6-24(22)31-15-11-28-12-16-31/h3-9,11-16,18-19,25,33H,10,17,20-24,26-27H2,1-2H3;3-6,8-11,13-14,20,26,31H,7,12,15-19,21H2,1-2H3;3,5-6,8-10,14,17,19,23,28H,4,7,11-13,15-16,18H2,1-2H3/t33-;26-;23-/m111/s1.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one?
4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one has a molecular weight of 1585.04 g/mol, XLogP of 15.45, 31 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenoxybutyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylsulfanylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 159381999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).