4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid

C91H108Cl2F3N13O17 — CID 158245245

About 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid

4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 158245245) has the molecular formula C91H108Cl2F3N13O17 and a molecular weight of 1783.84 g/mol. Its IUPAC name is 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 158245245
• Molecular Formula: C91H108Cl2F3N13O17
• Molecular Weight: 1783.84 g/mol
• Exact Mass: 1781.73
• IUPAC Name: 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid
• SMILES: C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)CCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)O)c4ccc(Cl)cc4)CC3)c21.NCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C45H53ClN6O7.C25H31ClN4O4.C19H23N3O4.C2HF3O2/c1-28-26-36(54)40-38(28)41(48-27-47-40)50-22-24-51(25-23-50)43(57)33(29-16-18-31(46)19-17-29)14-8-7-13-32(53)12-6-4-2-3-5-10-30-11-9-15-34-39(30)45(59)52(44(34)58)35-20-21-37(55)49-42(35)56;1-16-14-20(31)23-22(16)24(28-15-27-23)29-10-12-30(13-11-29)25(34)19(4-2-3-5-21(32)33)17-6-8-18(26)9-7-17;20-11-4-2-1-3-6-12-7-5-8-13-16(12)19(26)22(18(13)25)14-9-10-15(23)21-17(14)24;3-2(4,5)1(6)7/h9,11,15-19,27-28,33,35-36,54H,2-8,10,12-14,20-26H2,1H3,(H,49,55,56);6-9,15-16,19-20,31H,2-5,10-14H2,1H3,(H,32,33);5,7-8,14H,1-4,6,9-11,20H2,(H,21,23,24);(H,6,7)/t28-,33-,35?,36-;16-,19-,20-;;/m11../s1
• InChIKey: LSKALPNBPNDBPN-MOCWHAATSA-N
• XLogP: 11.75
• TPSA: 423.91 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 32
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1783.84
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid (CID 158245245) is 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)CCCCCCCc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c4ccc(Cl)cc4)CC3)c21.C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCCCC(=O)O)c4ccc(Cl)cc4)CC3)c21.NCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is LSKALPNBPNDBPN-MOCWHAATSA-N. The full InChI is InChI=1S/C45H53ClN6O7.C25H31ClN4O4.C19H23N3O4.C2HF3O2/c1-28-26-36(54)40-38(28)41(48-27-47-40)50-22-24-51(25-23-50)43(57)33(29-16-18-31(46)19-17-29)14-8-7-13-32(53)12-6-4-2-3-5-10-30-11-9-15-34-39(30)45(59)52(44(34)58)35-20-21-37(55)49-42(35)56;1-16-14-20(31)23-22(16)24(28-15-27-23)29-10-12-30(13-11-29)25(34)19(4-2-3-5-21(32)33)17-6-8-18(26)9-7-17;20-11-4-2-1-3-6-12-7-5-8-13-16(12)19(26)22(18(13)25)14-9-10-15(23)21-17(14)24;3-2(4,5)1(6)7/h9,11,15-19,27-28,33,35-36,54H,2-8,10,12-14,20-26H2,1H3,(H,49,55,56);6-9,15-16,19-20,31H,2-5,10-14H2,1H3,(H,32,33);5,7-8,14H,1-4,6,9-11,20H2,(H,21,23,24);(H,6,7)/t28-,33-,35?,36-;16-,19-,20-;;/m11../s1.

What are the key properties of 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid?

4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1783.84 g/mol, XLogP of 11.75, 32 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-aminohexyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;4-[(13R)-13-(4-chlorophenyl)-14-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-8,14-dioxotetradecyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;(6R)-6-(4-chlorophenyl)-7-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-7-oxoheptanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158245245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).