3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C53H60F4N8O5 — CID 171658124

About 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171658124) has the molecular formula C53H60F4N8O5 and a molecular weight of 965.11 g/mol. Its IUPAC name is 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171658124
• Molecular Formula: C53H60F4N8O5
• Molecular Weight: 965.11 g/mol
• Exact Mass: 964.46
• IUPAC Name: 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H60F4N8O5/c1-3-35-39(54)7-5-31-21-34(66)24-37(43(31)35)46-45(57)47-38(27-58-46)48(65-14-4-9-51(2,69)28-65)61-50(60-47)70-30-53(10-11-53)29-62-15-12-52(13-16-62)25-33(26-52)64-19-17-63(18-20-64)32-22-40(55)44(41(56)23-32)36-6-8-42(67)59-49(36)68/h5,7,21-24,27,33,36,66,69H,3-4,6,8-20,25-26,28-30H2,1-2H3,(H,59,67,68)/t36?,51-/m1/s1
• InChIKey: FEMGEEHZNKUOGH-MRUKCTASSA-N
• XLogP: 7.77
• TPSA: 147.49 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	965.11
LogP ≤ 5	7.77
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-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171658124) is 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CC(N6CCN(c8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is FEMGEEHZNKUOGH-MRUKCTASSA-N. The full InChI is InChI=1S/C53H60F4N8O5/c1-3-35-39(54)7-5-31-21-34(66)24-37(43(31)35)46-45(57)47-38(27-58-46)48(65-14-4-9-51(2,69)28-65)61-50(60-47)70-30-53(10-11-53)29-62-15-12-52(13-16-62)25-33(26-52)64-19-17-63(18-20-64)32-22-40(55)44(41(56)23-32)36-6-8-42(67)59-49(36)68/h5,7,21-24,27,33,36,66,69H,3-4,6,8-20,25-26,28-30H2,1-2H3,(H,59,67,68)/t36?,51-/m1/s1.

What are the key properties of 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 965.11 g/mol, XLogP of 7.77, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[7-[[1-[[7-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171658124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).