4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid

C98H121Cl2N19O15 — CID 159696860

IUPAC4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid
SMILESCC(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)CCCCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H55ClN10O6.C31H42ClN7O3.C21H24N2O6/c47-32-13-11-30(12-14-32)35(52-45(63)46(48)19-23-56(24-20-46)41-34-17-21-49-40(34)50-29-51-41)18-22-54-25-27-55(28-26-54)38(59)10-5-3-1-2-4-7-31-8-6-9-33-39(31)44(62)57(43(33)61)36-15-16-37(58)53-42(36)60;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;24-16-12-11-15(19(27)22-16)23-20(28)14-9-6-8-13(18(14)21(23)29)7-4-2-1-3-5-10-17(25)26/h6,8-9,11-14,17,21,29,35-36H,1-5,7,10,15-16,18-20,22-28,48H2,(H,52,63)(H,49,50,51)(H,53,58,60);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);6,8-9,15H,1-5,7,10-12H2,(H,25,26)(H,22,24,27)/t35-,36?;25-;/m00./s1
InChIKeyMXCRLLFZPMNPTL-ARZFNREISA-N
MW1876.07 g/mol
LogP11.55
Rot. Bonds33

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid (PubChem CID 159696860) has the molecular formula C98H121Cl2N19O15 and a molecular weight of 1876.07 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid
PubChem CID159696860
Molecular FormulaC98H121Cl2N19O15
Molecular Weight1876.07 g/mol
Exact Mass1873.87
IUPAC Name4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid
SMILESCC(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)CCCCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H55ClN10O6.C31H42ClN7O3.C21H24N2O6/c47-32-13-11-30(12-14-32)35(52-45(63)46(48)19-23-56(24-20-46)41-34-17-21-49-40(34)50-29-51-41)18-22-54-25-27-55(28-26-54)38(59)10-5-3-1-2-4-7-31-8-6-9-33-39(31)44(62)57(43(33)61)36-15-16-37(58)53-42(36)60;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;24-16-12-11-15(19(27)22-16)23-20(28)14-9-6-8-13(18(14)21(23)29)7-4-2-1-3-5-10-17(25)26/h6,8-9,11-14,17,21,29,35-36H,1-5,7,10,15-16,18-20,22-28,48H2,(H,52,63)(H,49,50,51)(H,53,58,60);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);6,8-9,15H,1-5,7,10-12H2,(H,25,26)(H,22,24,27)/t35-,36?;25-;/m00./s1
InChIKeyMXCRLLFZPMNPTL-ARZFNREISA-N
XLogP11.55
TPSA443.36 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001876.07
LogP ≤ 511.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid?
The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid (CID 159696860) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid.
What is the SMILES notation for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid?
The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic 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)CCCCCCCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.O=C(O)CCCCCCCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid?
The InChIKey is MXCRLLFZPMNPTL-ARZFNREISA-N. The full InChI is InChI=1S/C46H55ClN10O6.C31H42ClN7O3.C21H24N2O6/c47-32-13-11-30(12-14-32)35(52-45(63)46(48)19-23-56(24-20-46)41-34-17-21-49-40(34)50-29-51-41)18-22-54-25-27-55(28-26-54)38(59)10-5-3-1-2-4-7-31-8-6-9-33-39(31)44(62)57(43(33)61)36-15-16-37(58)53-42(36)60;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;24-16-12-11-15(19(27)22-16)23-20(28)14-9-6-8-13(18(14)21(23)29)7-4-2-1-3-5-10-17(25)26/h6,8-9,11-14,17,21,29,35-36H,1-5,7,10,15-16,18-20,22-28,48H2,(H,52,63)(H,49,50,51)(H,53,58,60);7-11,15,21,25H,4-6,12-14,16-20H2,1-3H3,(H,36,40)(H,37,41)(H,33,34,35);6,8-9,15H,1-5,7,10-12H2,(H,25,26)(H,22,24,27)/t35-,36?;25-;/m00./s1.
What are the key properties of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid?
4-amino-N-[(1S)-1-(4-chlorophenyl)-3-[4-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid has a molecular weight of 1876.07 g/mol, XLogP of 11.55, 33 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-[8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoyl]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;8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]octanoic acid is sourced from PubChem (CID 159696860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).