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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one

C97H114N10O10 — CID 158740804

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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCN(C)c2ccccc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCn2ccnc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C37H41N3O4.C32H39N3O3.C28H34N4O3/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;1-33(25-12-6-4-7-13-25)19-11-16-28(24-17-18-30(37-2)31(22-24)38-3)35-23-27-26(32(35)36)14-10-15-29(27)34-20-8-5-9-21-34;1-34-26-12-11-21(18-27(26)35-2)24(10-7-14-30-17-13-29-20-30)32-19-23-22(28(32)33)8-6-9-25(23)31-15-4-3-5-16-31/h3-9,11-16,18-19,25,33H,10,17,20-24,26-27H2,1-2H3;4,6-7,10,12-15,17-18,22,28H,5,8-9,11,16,19-21,23H2,1-3H3;6,8-9,11-13,17-18,20,24H,3-5,7,10,14-16,19H2,1-2H3/t33-;28-;24-/m111/s1
InChIKeyIMGQIWRHPDCKFR-RWTFAEFWSA-N
MW1580.04 g/mol
LogP17.96
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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one (PubChem CID 158740804) has the molecular formula C97H114N10O10 and a molecular weight of 1580.04 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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one
PubChem CID158740804
Molecular FormulaC97H114N10O10
Molecular Weight1580.04 g/mol
Exact Mass1578.87
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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one
SMILESCOc1ccc([C@@H](CCCN(C)c2ccccc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCn2ccnc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC
InChIInChI=1S/C37H41N3O4.C32H39N3O3.C28H34N4O3/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;1-33(25-12-6-4-7-13-25)19-11-16-28(24-17-18-30(37-2)31(22-24)38-3)35-23-27-26(32(35)36)14-10-15-29(27)34-20-8-5-9-21-34;1-34-26-12-11-21(18-27(26)35-2)24(10-7-14-30-17-13-29-20-30)32-19-23-22(28(32)33)8-6-9-25(23)31-15-4-3-5-16-31/h3-9,11-16,18-19,25,33H,10,17,20-24,26-27H2,1-2H3;4,6-7,10,12-15,17-18,22,28H,5,8-9,11,16,19-21,23H2,1-3H3;6,8-9,11-13,17-18,20,24H,3-5,7,10,14-16,19H2,1-2H3/t33-;28-;24-/m111/s1
InChIKeyIMGQIWRHPDCKFR-RWTFAEFWSA-N
XLogP17.96
TPSA159.56 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001580.04
LogP ≤ 517.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one with MolForge

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Related Compounds

4-(4-benzylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;4-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]butyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 159067542
2-[(3,4-dimethoxyphenyl)-[1-(1,2-dimethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25123753
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-2-carboxamide
CID 25124732
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-1-methylimidazole-4-carboxamide
CID 25124733
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
CID 25124735
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2,4-dimethylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25127723
2-[(1R)-4-(benzimidazol-1-yl)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128054
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-methylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128055
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(2-propan-2-ylimidazol-1-yl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128056
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25128367
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-imidazol-1-ylbutyl]-4-piperazin-1-yl-3H-isoindol-1-one
CID 25128370
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-3-methylimidazole-4-carboxamide
CID 58295908

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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one (CID 158740804) 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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one is COc1ccc([C@@H](CCCN(C)c2ccccc2)N2Cc3c(cccc3N3CCCCC3)C2=O)cc1OC.COc1ccc([C@@H](CCCOc2ccccc2)N2Cc3c(cccc3N3CCN(Cc4ccccc4)CC3)C2=O)cc1OC.COc1ccc([C@@H](CCCn2ccnc2)N2Cc3c(cccc3N3CCCCC3)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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one?
The InChIKey is IMGQIWRHPDCKFR-RWTFAEFWSA-N. The full InChI is InChI=1S/C37H41N3O4.C32H39N3O3.C28H34N4O3/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;1-33(25-12-6-4-7-13-25)19-11-16-28(24-17-18-30(37-2)31(22-24)38-3)35-23-27-26(32(35)36)14-10-15-29(27)34-20-8-5-9-21-34;1-34-26-12-11-21(18-27(26)35-2)24(10-7-14-30-17-13-29-20-30)32-19-23-22(28(32)33)8-6-9-25(23)31-15-4-3-5-16-31/h3-9,11-16,18-19,25,33H,10,17,20-24,26-27H2,1-2H3;4,6-7,10,12-15,17-18,22,28H,5,8-9,11,16,19-21,23H2,1-3H3;6,8-9,11-13,17-18,20,24H,3-5,7,10,14-16,19H2,1-2H3/t33-;28-;24-/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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one has a molecular weight of 1580.04 g/mol, XLogP of 17.96, 31 rotatable bonds, 0 hydrogen bond donors, and 17 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-piperidin-1-yl-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(N-methylanilino)butyl]-4-piperidin-1-yl-3H-isoindol-1-one is sourced from PubChem (CID 158740804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).