2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

C53H55F2N9O6 — CID 176740009

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 176740009) has the molecular formula C53H55F2N9O6 and a molecular weight of 952.08 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 176740009
• Molecular Formula: C53H55F2N9O6
• Molecular Weight: 952.08 g/mol
• Exact Mass: 951.42
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H55F2N9O6/c1-3-35-40(54)11-8-33-6-4-7-37(43(33)35)45-44(55)46-39(27-56-45)47(63-19-5-16-52(2,69)29-63)59-51(58-46)70-31-53(17-18-53)30-61-24-22-60(23-25-61)28-32-14-20-62(21-15-32)34-9-10-36-38(26-34)50(68)64(49(36)67)41-12-13-42(65)57-48(41)66/h1,4,6-11,26-27,32,41,69H,5,12-25,28-31H2,2H3,(H,57,65,66)/t41?,52-/m1/s1
• InChIKey: YHEKMYBVYKBBQN-QSYUMTRWSA-N
• XLogP: 5.55
• TPSA: 164.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.08
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 176740009) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The InChIKey is YHEKMYBVYKBBQN-QSYUMTRWSA-N. The full InChI is InChI=1S/C53H55F2N9O6/c1-3-35-40(54)11-8-33-6-4-7-37(43(33)35)45-44(55)46-39(27-56-45)47(63-19-5-16-52(2,69)29-63)59-51(58-46)70-31-53(17-18-53)30-61-24-22-60(23-25-61)28-32-14-20-62(21-15-32)34-9-10-36-38(26-34)50(68)64(49(36)67)41-12-13-42(65)57-48(41)66/h1,4,6-11,26-27,32,41,69H,5,12-25,28-31H2,2H3,(H,57,65,66)/t41?,52-/m1/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 952.08 g/mol, XLogP of 5.55, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-[[1-[[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 176740009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).