2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide

C86H119F3N12O10 — CID 157197526

IUPAC2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
SMILESCCN(CC)CCC[C@H](c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)C(F)(F)F)c2ccc(OC)c(OC)c2)C3=O)CC1.CCNCCC[C@H](c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O
InChIInChI=1S/C30H44N4O3.C28H35F3N4O4.C28H40N4O3/c1-6-31(7-2)16-10-13-26(23-14-15-28(36-4)29(21-23)37-5)34-22-25-24(30(34)35)11-9-12-27(25)33-19-17-32(8-3)18-20-33;1-4-33-13-15-34(16-14-33)23-8-5-7-20-21(23)18-35(26(20)36)22(9-6-12-32-27(37)28(29,30)31)19-10-11-24(38-2)25(17-19)39-3;1-5-29-14-8-11-24(21-12-13-26(34-3)27(19-21)35-4)32-20-23-22(28(32)33)9-7-10-25(23)31-17-15-30(6-2)16-18-31/h9,11-12,14-15,21,26H,6-8,10,13,16-20,22H2,1-5H3;5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H,32,37);7,9-10,12-13,19,24,29H,5-6,8,11,14-18,20H2,1-4H3/t26-;22-;24-/m111/s1
InChIKeyAQKOIUJDHCHJHT-SBYXHDKFSA-N
MW1537.97 g/mol
LogP12.60
Rot. Bonds33

About 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide

2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide (PubChem CID 157197526) has the molecular formula C86H119F3N12O10 and a molecular weight of 1537.97 g/mol. Its IUPAC name is 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
PubChem CID157197526
Molecular FormulaC86H119F3N12O10
Molecular Weight1537.97 g/mol
Exact Mass1536.91
IUPAC Name2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
SMILESCCN(CC)CCC[C@H](c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)C(F)(F)F)c2ccc(OC)c(OC)c2)C3=O)CC1.CCNCCC[C@H](c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O
InChIInChI=1S/C30H44N4O3.C28H35F3N4O4.C28H40N4O3/c1-6-31(7-2)16-10-13-26(23-14-15-28(36-4)29(21-23)37-5)34-22-25-24(30(34)35)11-9-12-27(25)33-19-17-32(8-3)18-20-33;1-4-33-13-15-34(16-14-33)23-8-5-7-20-21(23)18-35(26(20)36)22(9-6-12-32-27(37)28(29,30)31)19-10-11-24(38-2)25(17-19)39-3;1-5-29-14-8-11-24(21-12-13-26(34-3)27(19-21)35-4)32-20-23-22(28(32)33)9-7-10-25(23)31-17-15-30(6-2)16-18-31/h9,11-12,14-15,21,26H,6-8,10,13,16-20,22H2,1-5H3;5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H,32,37);7,9-10,12-13,19,24,29H,5-6,8,11,14-18,20H2,1-4H3/t26-;22-;24-/m111/s1
InChIKeyAQKOIUJDHCHJHT-SBYXHDKFSA-N
XLogP12.60
TPSA180.12 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.97
LogP ≤ 512.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

2-(4-amino-1-(3,4-dimethoxyphenyl)butyl)-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindoline-1,3-dione
CID 23627251
tert-butyl 4-(3,4-dimethoxyphenyl)-4-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)butylcarbamate
CID 23627305
(4R,10bR)-4-(3,4-dimethoxyphenyl)-10-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydropyrido[2,1-a]isoindol-6(10bH)-one
CID 44206680
2-(2-amino-1-(3,4-dimethoxyphenyl)ethyl)-4-(4-((S)-1-phenylethyl)piperazin-1-yl)isoindoline-1,3-dione
CID 45486908
tert-butyl 2-(3,4-dimethoxyphenyl)-2-(1,3-dioxo-4-(4-((S)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)ethylcarbamate
CID 45486909
tert-butyl 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxo-4-(4-((S)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)propylcarbamate
CID 45486911
tert-butyl-(R)-5-(3,4-dimethoxyphenyl)-5-(1,3-dioxo-4-(4-((R)-1-phenylethyl)piperazin-1-yl)isoindolin-2-yl)pentylcarbamate
CID 45486916
2-[(1R)-4-[(2,6-difluorophenyl)methoxy]-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25124076
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(2-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25124397
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-[(3-fluorophenyl)methoxy]butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
CID 25124398
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide
CID 25125424
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 25126759

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
The IUPAC name of 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide (CID 157197526) is 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide is CCN(CC)CCC[C@H](c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)C(F)(F)F)c2ccc(OC)c(OC)c2)C3=O)CC1.CCNCCC[C@H](c1ccc(OC)c(OC)c1)N1Cc2c(cccc2N2CCN(CC)CC2)C1=O.
What is the InChIKey of 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
The InChIKey is AQKOIUJDHCHJHT-SBYXHDKFSA-N. The full InChI is InChI=1S/C30H44N4O3.C28H35F3N4O4.C28H40N4O3/c1-6-31(7-2)16-10-13-26(23-14-15-28(36-4)29(21-23)37-5)34-22-25-24(30(34)35)11-9-12-27(25)33-19-17-32(8-3)18-20-33;1-4-33-13-15-34(16-14-33)23-8-5-7-20-21(23)18-35(26(20)36)22(9-6-12-32-27(37)28(29,30)31)19-10-11-24(38-2)25(17-19)39-3;1-5-29-14-8-11-24(21-12-13-26(34-3)27(19-21)35-4)32-20-23-22(28(32)33)9-7-10-25(23)31-17-15-30(6-2)16-18-31/h9,11-12,14-15,21,26H,6-8,10,13,16-20,22H2,1-5H3;5,7-8,10-11,17,22H,4,6,9,12-16,18H2,1-3H3,(H,32,37);7,9-10,12-13,19,24,29H,5-6,8,11,14-18,20H2,1-4H3/t26-;22-;24-/m111/s1.
What are the key properties of 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide?
2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 1537.97 g/mol, XLogP of 12.60, 33 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-(diethylamino)-1-(3,4-dimethoxyphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(ethylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 157197526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).