3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C53H59F4N9O4 — CID 174286017

About 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 174286017) has the molecular formula C53H59F4N9O4 and a molecular weight of 962.11 g/mol. Its IUPAC name is 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 174286017
• Molecular Formula: C53H59F4N9O4
• Molecular Weight: 962.11 g/mol
• Exact Mass: 961.46
• IUPAC Name: 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(N7CC8(CCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)C7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H59F4N9O4/c1-2-36-40(54)7-3-30-19-35(67)22-38(44(30)36)47-46(57)48-39(23-58-47)49(65-24-31-4-5-32(25-65)59-31)62-51(61-48)70-29-53(11-12-53)26-63-15-9-33(10-16-63)66-27-52(28-66)13-17-64(18-14-52)34-20-41(55)45(42(56)21-34)37-6-8-43(68)60-50(37)69/h3,7,19-23,31-33,37,59,67H,2,4-6,8-18,24-29H2,1H3,(H,60,68,69)
• InChIKey: CKXZTJLNVKLAQB-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.11
LogP ≤ 5	7.36
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-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 174286017) is 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(N7CC8(CCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)C7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is CKXZTJLNVKLAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59F4N9O4/c1-2-36-40(54)7-3-30-19-35(67)22-38(44(30)36)47-46(57)48-39(23-58-47)49(65-24-31-4-5-32(25-65)59-31)62-51(61-48)70-29-53(11-12-53)26-63-15-9-33(10-16-63)66-27-52(28-66)13-17-64(18-14-52)34-20-41(55)45(42(56)21-34)37-6-8-43(68)60-50(37)69/h3,7,19-23,31-33,37,59,67H,2,4-6,8-18,24-29H2,1H3,(H,60,68,69).

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

3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 962.11 g/mol, XLogP of 7.36, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]-2,7-diazaspiro[3.5]nonan-7-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 174286017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).