2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C99H118N12O14 — CID 160745556

IUPAC2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CN(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H46N4O6.C32H38N4O4.C30H34N4O4/c1-25(26-12-8-7-9-13-26)39-20-22-40(23-21-39)30-15-10-14-28-33(30)35(43)41(34(28)42)29(16-11-19-38-36(44)47-37(2,3)4)27-17-18-31(45-5)32(24-27)46-6;1-22(23-10-7-6-8-11-23)34-16-18-35(19-17-34)26-13-9-12-25-30(26)32(38)36(31(25)37)27(21-33(2)3)24-14-15-28(39-4)29(20-24)40-5;1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h7-10,12-15,17-18,24-25,29H,11,16,19-23H2,1-6H3,(H,38,44);6-15,20,22,27H,16-19,21H2,1-5H3;4-13,18,20,25H,14-17,19,31H2,1-3H3/t25-,29?;22-,27?;20-,25?/m111/s1
InChIKeyRWDMHBMIJVIUMG-JRAQPWIXSA-N
MW1700.10 g/mol
LogP14.60
Rot. Bonds28

About 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 160745556) has the molecular formula C99H118N12O14 and a molecular weight of 1700.10 g/mol. Its IUPAC name is 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
PubChem CID160745556
Molecular FormulaC99H118N12O14
Molecular Weight1700.10 g/mol
Exact Mass1698.89
IUPAC Name2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CN(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
InChIInChI=1S/C37H46N4O6.C32H38N4O4.C30H34N4O4/c1-25(26-12-8-7-9-13-26)39-20-22-40(23-21-39)30-15-10-14-28-33(30)35(43)41(34(28)42)29(16-11-19-38-36(44)47-37(2,3)4)27-17-18-31(45-5)32(24-27)46-6;1-22(23-10-7-6-8-11-23)34-16-18-35(19-17-34)26-13-9-12-25-30(26)32(38)36(31(25)37)27(21-33(2)3)24-14-15-28(39-4)29(20-24)40-5;1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h7-10,12-15,17-18,24-25,29H,11,16,19-23H2,1-6H3,(H,38,44);6-15,20,22,27H,16-19,21H2,1-5H3;4-13,18,20,25H,14-17,19,31H2,1-3H3/t25-,29?;22-,27?;20-,25?/m111/s1
InChIKeyRWDMHBMIJVIUMG-JRAQPWIXSA-N
XLogP14.60
TPSA254.55 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds28
Heavy Atoms125
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.10
LogP ≤ 514.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione with MolForge

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Related Compounds

tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]carbamate
CID 67046298
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 67046215
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 91578746
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-2-methoxyacetamide
CID 67046460
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-ethoxyacetamide
CID 140592615
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-(methylamino)butyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
CID 58296027
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2-methylhexanamide
CID 70314425
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 58295978
N-[(3R)-3-(3,4-dimethoxyphenyl)-3-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]propyl]pyridine-4-carboxamide
CID 90907318
N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]thiophene-2-sulfonamide
CID 23627249
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide
CID 23627665
N-[(4R)-4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-(1-phenylethyl)piperazin-1-yl]isoindol-2-yl]butyl]-5-methylthiophene-2-sulfonamide
CID 91614076

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 160745556) is 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc(C(CCCNC(=O)OC(C)(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CN(C)C)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.COc1ccc(C(CN)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.
What is the InChIKey of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is RWDMHBMIJVIUMG-JRAQPWIXSA-N. The full InChI is InChI=1S/C37H46N4O6.C32H38N4O4.C30H34N4O4/c1-25(26-12-8-7-9-13-26)39-20-22-40(23-21-39)30-15-10-14-28-33(30)35(43)41(34(28)42)29(16-11-19-38-36(44)47-37(2,3)4)27-17-18-31(45-5)32(24-27)46-6;1-22(23-10-7-6-8-11-23)34-16-18-35(19-17-34)26-13-9-12-25-30(26)32(38)36(31(25)37)27(21-33(2)3)24-14-15-28(39-4)29(20-24)40-5;1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h7-10,12-15,17-18,24-25,29H,11,16,19-23H2,1-6H3,(H,38,44);6-15,20,22,27H,16-19,21H2,1-5H3;4-13,18,20,25H,14-17,19,31H2,1-3H3/t25-,29?;22-,27?;20-,25?/m111/s1.
What are the key properties of 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?
2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 1700.10 g/mol, XLogP of 14.60, 28 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-1-(3,4-dimethoxyphenyl)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione;tert-butyl N-[4-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]butyl]carbamate;2-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 160745556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).