3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

C122H124ClN21O28 — CID 161041876

About 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (PubChem CID 161041876) has the molecular formula C122H124ClN21O28 and a molecular weight of 2367.91 g/mol. Its IUPAC name is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

Molecular Properties

• Compound Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
• PubChem CID: 161041876
• Molecular Formula: C122H124ClN21O28
• Molecular Weight: 2367.91 g/mol
• Exact Mass: 2365.86
• IUPAC Name: 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
• SMILES: CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3cc(C)c(O)c(C)c3)CC2)cc1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C1CCC(N2Cc3c(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cccc3C2=O)C(=O)N1.[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)C2CCC(c3cc(C)c(OC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(C)c3)CC2)cc1
• InChI: InChI=1S/C49H53N7O9.C33H38N6O5.C20H16N4O7.C13H13N3O3.C7H4ClNO4/c1-6-52-47(62)45(51)56(44(50)35-22-34(25(2)3)39(57)23-40(35)58)32-16-14-30(15-17-32)42(60)29-12-10-28(11-13-29)31-20-26(4)43(27(5)21-31)65-49(64)53-37-9-7-8-33-36(37)24-55(48(33)63)38-18-19-41(59)54-46(38)61;1-6-34-32(43)31-36-35-30(26-17-25(19(2)3)27(40)18-28(26)41)39(31)23-9-7-22(8-10-23)33(44)38-13-11-37(12-14-38)24-15-20(4)29(42)21(5)16-24;25-17-9-8-16(18(26)22-17)23-10-14-13(19(23)27)2-1-3-15(14)21-20(28)31-12-6-4-11(5-7-12)24(29)30;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h7-9,14-17,20-23,25,28-29,38,50-51,57-58H,6,10-13,18-19,24H2,1-5H3,(H,52,62)(H,53,64)(H,54,59,61);7-10,15-19,40-42H,6,11-14H2,1-5H3,(H,34,43);1-7,16H,8-10H2,(H,21,28)(H,22,25,26);1-3,10H,4-6,14H2,(H,15,17,18);1-4H/b50-44+,51-45+
• InChIKey: UAZHFPLDIUGHBI-OIKBFYSYSA-N
• XLogP: 16.14
• TPSA: 696.32 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2367.91
LogP ≤ 5	16.14
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The IUPAC name of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate (CID 161041876) is 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate.

What is the SMILES notation for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The canonical SMILES for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(C(=O)N2CCN(c3cc(C)c(O)c(C)c3)CC2)cc1.Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.O=C1CCC(N2Cc3c(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cccc3C2=O)C(=O)N1.[H]/N=C(\C(=O)NCC)N(/C(=N/[H])c1cc(C(C)C)c(O)cc1O)c1ccc(C(=O)C2CCC(c3cc(C)c(OC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)c(C)c3)CC2)cc1.

What is the InChIKey of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

The InChIKey is UAZHFPLDIUGHBI-OIKBFYSYSA-N. The full InChI is InChI=1S/C49H53N7O9.C33H38N6O5.C20H16N4O7.C13H13N3O3.C7H4ClNO4/c1-6-52-47(62)45(51)56(44(50)35-22-34(25(2)3)39(57)23-40(35)58)32-16-14-30(15-17-32)42(60)29-12-10-28(11-13-29)31-20-26(4)43(27(5)21-31)65-49(64)53-37-9-7-8-33-36(37)24-55(48(33)63)38-18-19-41(59)54-46(38)61;1-6-34-32(43)31-36-35-30(26-17-25(19(2)3)27(40)18-28(26)41)39(31)23-9-7-22(8-10-23)33(44)38-13-11-37(12-14-38)24-15-20(4)29(42)21(5)16-24;25-17-9-8-16(18(26)22-17)23-10-14-13(19(23)27)2-1-3-15(14)21-20(28)31-12-6-4-11(5-7-12)24(29)30;14-9-3-1-2-7-8(9)6-16(13(7)19)10-4-5-11(17)15-12(10)18;8-7(10)13-6-3-1-5(2-4-6)9(11)12/h7-9,14-17,20-23,25,28-29,38,50-51,57-58H,6,10-13,18-19,24H2,1-5H3,(H,52,62)(H,53,64)(H,54,59,61);7-10,15-19,40-42H,6,11-14H2,1-5H3,(H,34,43);1-7,16H,8-10H2,(H,21,28)(H,22,25,26);1-3,10H,4-6,14H2,(H,15,17,18);1-4H/b50-44+,51-45+;;;;.

What are the key properties of 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate?

3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate has a molecular weight of 2367.91 g/mol, XLogP of 16.14, 24 rotatable bonds, 15 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-amino-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;[4-[4-[4-[(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)-[2-(ethylamino)-2-oxoethanimidoyl]amino]benzoyl]cyclohexyl]-2,6-dimethylphenyl] N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate;5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-ethyl-4-[4-[4-(4-hydroxy-3,5-dimethylphenyl)piperazine-1-carbonyl]phenyl]-1,2,4-triazole-3-carboxamide;(4-nitrophenyl) carbonochloridate;(4-nitrophenyl) N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate is sourced from PubChem (CID 161041876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).