3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione

C56H58F2N10O5 — CID 170275537

About 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione

3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione (PubChem CID 170275537) has the molecular formula C56H58F2N10O5 and a molecular weight of 989.14 g/mol. Its IUPAC name is 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170275537
• Molecular Formula: C56H58F2N10O5
• Molecular Weight: 989.14 g/mol
• Exact Mass: 988.46
• IUPAC Name: 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=C)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C56H58F2N10O5/c1-3-38-42(57)10-7-33-23-37(69)24-40(46(33)38)49-48(58)50-41(27-59-49)51(67-28-34-8-9-35(29-67)60-34)63-54(62-50)73-31-56(13-14-56)30-64-17-15-55(16-18-64)25-36(26-55)65-19-21-66(22-20-65)43-6-4-5-39-32(2)68(53(72)47(39)43)44-11-12-45(70)61-52(44)71/h1,4-7,10,23-24,27,34-36,44,60,69H,2,8-9,11-22,25-26,28-31H2,(H,61,70,71)
• InChIKey: UPIUOXHLTFQILF-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 159.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.14
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
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 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione (CID 170275537) is 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=C)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is UPIUOXHLTFQILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58F2N10O5/c1-3-38-42(57)10-7-33-23-37(69)24-40(46(33)38)49-48(58)50-41(27-59-49)51(67-28-34-8-9-35(29-67)60-34)63-54(62-50)73-31-56(13-14-56)30-64-17-15-55(16-18-64)25-36(26-55)65-19-21-66(22-20-65)43-6-4-5-39-32(2)68(53(72)47(39)43)44-11-12-45(70)61-52(44)71/h1,4-7,10,23-24,27,34-36,44,60,69H,2,8-9,11-22,25-26,28-31H2,(H,61,70,71).

What are the key properties of 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione?

3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 989.14 g/mol, XLogP of 6.21, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-1-methylidene-3-oxoisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170275537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).