4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid

C94H113Cl2N19O15 — CID 159066419

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid (PubChem CID 159066419) has the molecular formula C94H113Cl2N19O15 and a molecular weight of 1819.96 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid
• PubChem CID: 159066419
• Molecular Formula: C94H113Cl2N19O15
• Molecular Weight: 1819.96 g/mol
• Exact Mass: 1817.80
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)CCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C44H51ClN10O6.C31H42ClN7O3.C19H20N2O6/c45-30-11-9-28(10-12-30)33(50-43(61)44(46)17-21-54(22-18-44)39-32-15-19-47-38(32)48-27-49-39)16-20-52-23-25-53(26-24-52)36(57)8-3-1-2-5-29-6-4-7-31-37(29)42(60)55(41(31)59)34-13-14-35(56)51-40(34)58;1-30(2,3)42-29(41)37-31(13-19-39(20-14-31)27-24-11-15-33-26(24)34-21-35-27)28(40)36-25(22-7-9-23(32)10-8-22)12-18-38-16-5-4-6-17-38;22-14-10-9-13(17(25)20-14)21-18(26)12-7-4-6-11(16(12)19(21)27)5-2-1-3-8-15(23)24/h4,6-7,9-12,15,19,27,33-34H,1-3,5,8,13-14,16-18,20-26,46H2,(H,50,61)(H,47,48,49)(H,51,56,58);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4,6-7,13H,1-3,5,8-10H2,(H,23,24)(H,20,22,25)/t33-,34?;25-;/m00./s1
• InChIKey: JZCLSQNXBHJZBP-MJMSPLRYSA-N
• XLogP: 9.99
• TPSA: 443.36 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1819.96
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	23

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-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid?

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid (CID 159066419) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid.

What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid?

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)CCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid?

The InChIKey is JZCLSQNXBHJZBP-MJMSPLRYSA-N. The full InChI is InChI=1S/C44H51ClN10O6.C31H42ClN7O3.C19H20N2O6/c45-30-11-9-28(10-12-30)33(50-43(61)44(46)17-21-54(22-18-44)39-32-15-19-47-38(32)48-27-49-39)16-20-52-23-25-53(26-24-52)36(57)8-3-1-2-5-29-6-4-7-31-37(29)42(60)55(41(31)59)34-13-14-35(56)51-40(34)58;1-30(2,3)42-29(41)37-31(13-19-39(20-14-31)27-24-11-15-33-26(24)34-21-35-27)28(40)36-25(22-7-9-23(32)10-8-22)12-18-38-16-5-4-6-17-38;22-14-10-9-13(17(25)20-14)21-18(26)12-7-4-6-11(16(12)19(21)27)5-2-1-3-8-15(23)24/h4,6-7,9-12,15,19,27,33-34H,1-3,5,8,13-14,16-18,20-26,46H2,(H,50,61)(H,47,48,49)(H,51,56,58);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);4,6-7,13H,1-3,5,8-10H2,(H,23,24)(H,20,22,25)/t33-,34?;25-;/m00./s1.

What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid?

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid has a molecular weight of 1819.96 g/mol, XLogP of 9.99, 29 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoyl]piperazin-1-yl]propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide;tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-piperidin-1-ylpropyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;6-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]hexanoic acid is sourced from PubChem (CID 159066419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).