3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C56H64F2N8O7 — CID 171658189

About 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171658189) has the molecular formula C56H64F2N8O7 and a molecular weight of 999.17 g/mol. Its IUPAC name is 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171658189
• Molecular Formula: C56H64F2N8O7
• Molecular Weight: 999.17 g/mol
• Exact Mass: 998.49
• IUPAC Name: 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(OC7CC8(CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C56H64F2N8O7/c1-3-39-43(57)8-5-33-24-36(67)25-41(46(33)39)48-47(58)49-42(28-59-48)50(65-18-4-13-54(2,71)30-65)62-53(61-49)72-32-56(14-15-56)31-63-19-11-37(12-20-63)73-38-26-55(27-38)16-21-64(22-17-55)35-6-7-40-34(23-35)29-66(52(40)70)44-9-10-45(68)60-51(44)69/h5-8,23-25,28,37-38,44,67,71H,3-4,9-22,26-27,29-32H2,1-2H3,(H,60,68,69)/t44?,54-/m1/s1
• InChIKey: QXPRQZDFSGDSPN-CXFSGKLFSA-N
• XLogP: 7.59
• TPSA: 173.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.17
LogP ≤ 5	7.59
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-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171658189) is 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCC[C@@](C)(O)C5)nc(OCC5(CN6CCC(OC7CC8(CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)C7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is QXPRQZDFSGDSPN-CXFSGKLFSA-N. The full InChI is InChI=1S/C56H64F2N8O7/c1-3-39-43(57)8-5-33-24-36(67)25-41(46(33)39)48-47(58)49-42(28-59-48)50(65-18-4-13-54(2,71)30-65)62-53(61-49)72-32-56(14-15-56)31-63-19-11-37(12-20-63)73-38-26-55(27-38)16-21-64(22-17-55)35-6-7-40-34(23-35)29-66(52(40)70)44-9-10-45(68)60-51(44)69/h5-8,23-25,28,37-38,44,67,71H,3-4,9-22,26-27,29-32H2,1-2H3,(H,60,68,69)/t44?,54-/m1/s1.

What are the key properties of 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 999.17 g/mol, XLogP of 7.59, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[1-[[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]piperidin-4-yl]oxy-7-azaspiro[3.5]nonan-7-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171658189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).