3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C54H61F4N9O4 — CID 171657010

About 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171657010) has the molecular formula C54H61F4N9O4 and a molecular weight of 976.13 g/mol. Its IUPAC name is 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171657010
• Molecular Formula: C54H61F4N9O4
• Molecular Weight: 976.13 g/mol
• Exact Mass: 975.48
• IUPAC Name: 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CCC(F)(CN8CCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C54H61F4N9O4/c1-2-32-4-3-5-33-20-37(68)23-39(44(32)33)47-46(57)48-40(24-59-47)49(67-25-34-6-7-35(26-67)60-34)63-51(62-48)71-31-53(10-11-53)29-65-27-52(28-65)12-14-54(58,15-13-52)30-64-16-18-66(19-17-64)36-21-41(55)45(42(56)22-36)38-8-9-43(69)61-50(38)70/h3-5,20-24,34-35,38,60,68H,2,6-19,25-31H2,1H3,(H,61,69,70)
• InChIKey: UKFHUWYINIJVMT-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.13
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171657010) is 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC7(CCC(F)(CN8CCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)CC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is UKFHUWYINIJVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H61F4N9O4/c1-2-32-4-3-5-33-20-37(68)23-39(44(32)33)47-46(57)48-40(24-59-47)49(67-25-34-6-7-35(26-67)60-34)63-51(62-48)71-31-53(10-11-53)29-65-27-52(28-65)12-14-54(58,15-13-52)30-64-16-18-66(19-17-64)36-21-41(55)45(42(56)22-36)38-8-9-43(69)61-50(38)70/h3-5,20-24,34-35,38,60,68H,2,6-19,25-31H2,1H3,(H,61,69,70).

What are the key properties of 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 976.13 g/mol, XLogP of 7.56, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[2-[[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-fluoro-2-azaspiro[3.5]nonan-7-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171657010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).