3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

C55H64F4N8O5 — CID 171657912

About 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171657912) has the molecular formula C55H64F4N8O5 and a molecular weight of 993.16 g/mol. Its IUPAC name is 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171657912
• Molecular Formula: C55H64F4N8O5
• Molecular Weight: 993.16 g/mol
• Exact Mass: 992.49
• IUPAC Name: 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CN(C6CCN(CCc8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H64F4N8O5/c1-3-37-41(56)7-5-34-25-36(68)26-39(45(34)37)48-47(59)49-40(27-60-48)50(66-17-4-12-53(2,71)28-66)63-52(62-49)72-32-55(13-14-55)29-65-21-15-54(16-22-65)30-67(31-54)35-10-19-64(20-11-35)18-9-33-23-42(57)46(43(58)24-33)38-6-8-44(69)61-51(38)70/h5,7,23-27,35,38,68,71H,3-4,6,8-22,28-32H2,1-2H3,(H,61,69,70)/t38?,53-/m1/s1
• InChIKey: AOWZLRLNDFTMQI-RTDSTDNLSA-N
• XLogP: 7.80
• TPSA: 147.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.16
LogP ≤ 5	7.80
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-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171657912) is 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC7(CC6)CN(C6CCN(CCc8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is AOWZLRLNDFTMQI-RTDSTDNLSA-N. The full InChI is InChI=1S/C55H64F4N8O5/c1-3-37-41(56)7-5-34-25-36(68)26-39(45(34)37)48-47(59)49-40(27-60-48)50(66-17-4-12-53(2,71)28-66)63-52(62-49)72-32-55(13-14-55)29-65-21-15-54(16-22-65)30-67(31-54)35-10-19-64(20-11-35)18-9-33-23-42(57)46(43(58)24-33)38-6-8-44(69)61-51(38)70/h5,7,23-27,35,38,68,71H,3-4,6,8-22,28-32H2,1-2H3,(H,61,69,70)/t38?,53-/m1/s1.

What are the key properties of 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 993.16 g/mol, XLogP of 7.80, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[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]-2,7-diazaspiro[3.5]nonan-2-yl]piperidin-1-yl]ethyl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171657912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).