3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C59H72F2N10O6 — CID 171657618

About 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171657618) has the molecular formula C59H72F2N10O6 and a molecular weight of 1055.28 g/mol. Its IUPAC name is 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171657618
• Molecular Formula: C59H72F2N10O6
• Molecular Weight: 1055.28 g/mol
• Exact Mass: 1054.56
• IUPAC Name: 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-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(C)(CN7CCN(C8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C59H72F2N10O6/c1-4-42-46(60)9-6-37-29-41(72)30-44(49(37)42)51-50(61)52-45(31-62-51)53(70-19-5-14-58(3,76)34-70)65-56(64-52)77-36-59(15-16-59)35-66-22-17-57(2,18-23-66)33-67-24-26-69(27-25-67)39-12-20-68(21-13-39)40-7-8-43-38(28-40)32-71(55(43)75)47-10-11-48(73)63-54(47)74/h6-9,28-31,39,47,72,76H,4-5,10-27,32-36H2,1-3H3,(H,63,73,74)/t47?,58-/m1/s1
• InChIKey: IXPHZEQRWVHSKJ-GTWAUQOHSA-N
• XLogP: 7.05
• TPSA: 171.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.28
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171657618) is 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-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(C)(CN7CCN(C8CCN(c9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)CC8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is IXPHZEQRWVHSKJ-GTWAUQOHSA-N. The full InChI is InChI=1S/C59H72F2N10O6/c1-4-42-46(60)9-6-37-29-41(72)30-44(49(37)42)51-50(61)52-45(31-62-51)53(70-19-5-14-58(3,76)34-70)65-56(64-52)77-36-59(15-16-59)35-66-22-17-57(2,18-23-66)33-67-24-26-69(27-25-67)39-12-20-68(21-13-39)40-7-8-43-38(28-40)32-71(55(43)75)47-10-11-48(73)63-54(47)74/h6-9,28-31,39,47,72,76H,4-5,10-27,32-36H2,1-3H3,(H,63,73,74)/t47?,58-/m1/s1.

What are the key properties of 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 1055.28 g/mol, XLogP of 7.05, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[4-[[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]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171657618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).