5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C46H43FN8O6 — CID 166550332

About 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166550332) has the molecular formula C46H43FN8O6 and a molecular weight of 822.90 g/mol. Its IUPAC name is 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 166550332
• Molecular Formula: C46H43FN8O6
• Molecular Weight: 822.90 g/mol
• Exact Mass: 822.33
• IUPAC Name: 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5CCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12
• InChI: InChI=1S/C46H43FN8O6/c1-2-26-7-3-8-27-19-31(56)20-34(38(26)27)40-39(47)41-35(21-48-40)42(54-22-28-11-12-29(23-54)49-28)52-46(51-41)61-24-30-9-5-17-53(30)16-4-6-25-10-13-32-33(18-25)45(60)55(44(32)59)36-14-15-37(57)50-43(36)58/h1,3,7-8,10,13,18-21,28-30,36,49,56H,4-6,9,11-12,14-17,22-24H2,(H,50,57,58)/t28-,29+,30-,36?/m0/s1
• InChIKey: VEFAVYAUJYJVAW-ZPBGWZCNSA-N
• XLogP: 4.49
• TPSA: 170.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.90
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166550332) is 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5CCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12.

What is the InChIKey of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is VEFAVYAUJYJVAW-ZPBGWZCNSA-N. The full InChI is InChI=1S/C46H43FN8O6/c1-2-26-7-3-8-27-19-31(56)20-34(38(26)27)40-39(47)41-35(21-48-40)42(54-22-28-11-12-29(23-54)49-28)52-46(51-41)61-24-30-9-5-17-53(30)16-4-6-25-10-13-32-33(18-25)45(60)55(44(32)59)36-14-15-37(57)50-43(36)58/h1,3,7-8,10,13,18-21,28-30,36,49,56H,4-6,9,11-12,14-17,22-24H2,(H,50,57,58)/t28-,29+,30-,36?/m0/s1.

What are the key properties of 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 822.90 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]propyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166550332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).