2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

C55H69N9O12 — CID 162472346

About 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 162472346) has the molecular formula C55H69N9O12 and a molecular weight of 1048.21 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 162472346
• Molecular Formula: C55H69N9O12
• Molecular Weight: 1048.21 g/mol
• Exact Mass: 1047.51
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1
• InChI: InChI=1S/C55H69N9O12/c1-3-49(67)61-20-22-62(23-21-61)51-42-15-19-63(47-34-39(65)33-38-7-4-5-8-41(38)47)36-45(42)57-55(59-51)76-37(2)35-60-17-13-40(14-18-60)75-32-31-74-30-29-73-28-27-72-26-25-71-24-16-56-44-10-6-9-43-50(44)54(70)64(53(43)69)46-11-12-48(66)58-52(46)68/h3-10,33-34,37,40,46,56,65H,1,11-32,35-36H2,2H3,(H,58,66,68)/t37-,46?/m1/s1
• InChIKey: XVICOFKUAQWZJE-DIKSTQFWSA-N
• XLogP: 3.56
• TPSA: 227.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.21
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione (CID 162472346) is 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is C=CC(=O)N1CCN(c2nc(O[C@H](C)CN3CCC(OCCOCCOCCOCCOCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3c2CCN(c2cc(O)cc4ccccc24)C3)CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is XVICOFKUAQWZJE-DIKSTQFWSA-N. The full InChI is InChI=1S/C55H69N9O12/c1-3-49(67)61-20-22-62(23-21-61)51-42-15-19-63(47-34-39(65)33-38-7-4-5-8-41(38)47)36-45(42)57-55(59-51)76-37(2)35-60-17-13-40(14-18-60)75-32-31-74-30-29-73-28-27-72-26-25-71-24-16-56-44-10-6-9-43-50(44)54(70)64(53(43)69)46-11-12-48(66)58-52(46)68/h3-10,33-34,37,40,46,56,65H,1,11-32,35-36H2,2H3,(H,58,66,68)/t37-,46?/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 1048.21 g/mol, XLogP of 3.56, 25 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[2-[2-[2-[2-[2-[1-[(2R)-2-[[7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]piperidin-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 162472346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).