3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione

C52H61FN10O4 — CID 171657263

About 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione

3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione (PubChem CID 171657263) has the molecular formula C52H61FN10O4 and a molecular weight of 909.12 g/mol. Its IUPAC name is 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione
• PubChem CID: 171657263
• Molecular Formula: C52H61FN10O4
• Molecular Weight: 909.12 g/mol
• Exact Mass: 908.49
• IUPAC Name: 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8ccc(C9CCC(=O)NC9=O)nc8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C52H61FN10O4/c1-2-32-4-3-5-33-22-38(64)23-40(44(32)33)46-45(53)47-41(27-55-46)48(63-28-34-6-7-35(29-63)56-34)59-50(58-47)67-31-52(12-13-52)30-60-16-14-51(15-17-60)24-37(25-51)62-20-18-61(19-21-62)36-8-10-42(54-26-36)39-9-11-43(65)57-49(39)66/h3-5,8,10,22-23,26-27,34-35,37,39,56,64H,2,6-7,9,11-21,24-25,28-31H2,1H3,(H,57,65,66)
• InChIKey: WEVHVBQXYPGCHF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 152.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.12
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione (CID 171657263) is 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8ccc(C9CCC(=O)NC9=O)nc8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione?

The InChIKey is WEVHVBQXYPGCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61FN10O4/c1-2-32-4-3-5-33-22-38(64)23-40(44(32)33)46-45(53)47-41(27-55-46)48(63-28-34-6-7-35(29-63)56-34)59-50(58-47)67-31-52(12-13-52)30-60-16-14-51(15-17-60)24-37(25-51)62-20-18-61(19-21-62)36-8-10-42(54-26-36)39-9-11-43(65)57-49(39)66/h3-5,8,10,22-23,26-27,34-35,37,39,56,64H,2,6-7,9,11-21,24-25,28-31H2,1H3,(H,57,65,66).

What are the key properties of 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione?

3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione has a molecular weight of 909.12 g/mol, XLogP of 6.33, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[7-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-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]-2-pyridinyl]piperidine-2,6-dione is sourced from PubChem (CID 171657263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).