3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C55H64F4N8O5 — CID 171658059

About 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 171658059) has the molecular formula C55H64F4N8O5 and a molecular weight of 993.16 g/mol. Its IUPAC name is 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 171658059
• Molecular Formula: C55H64F4N8O5
• Molecular Weight: 993.16 g/mol
• Exact Mass: 992.49
• IUPAC Name: 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-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(CCC(N8CCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H64F4N8O5/c1-3-37-41(56)7-5-33-25-36(68)28-39(45(33)37)48-47(59)49-40(29-60-48)50(67-18-4-11-53(2,71)30-67)63-52(62-49)72-32-55(14-15-55)31-64-19-16-54(17-20-64)12-9-34(10-13-54)65-21-23-66(24-22-65)35-26-42(57)46(43(58)27-35)38-6-8-44(69)61-51(38)70/h5,7,25-29,34,38,68,71H,3-4,6,8-24,30-32H2,1-2H3,(H,61,69,70)/t38?,53-/m1/s1
• InChIKey: MWDINTPQCQRCGI-RTDSTDNLSA-N
• XLogP: 8.55
• TPSA: 147.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	993.16
LogP ≤ 5	8.55
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-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 171658059) is 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-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(CCC(N8CCN(c9cc(F)c(C%10CCC(=O)NC%10=O)c(F)c9)CC8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

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

What are the key properties of 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 993.16 g/mol, XLogP of 8.55, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-[[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]-3-azaspiro[5.5]undecan-9-yl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 171658059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).