3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C53H60FN9O6 — CID 171656986

About 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 171656986) has the molecular formula C53H60FN9O6 and a molecular weight of 938.12 g/mol. Its IUPAC name is 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 171656986
• Molecular Formula: C53H60FN9O6
• Molecular Weight: 938.12 g/mol
• Exact Mass: 937.47
• IUPAC Name: 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(OC7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C53H60FN9O6/c1-2-31-4-3-5-32-23-37(64)24-41(45(31)32)47-46(54)48-42(25-55-47)49(62-27-34-6-7-35(28-62)56-34)59-52(58-48)68-30-53(16-17-53)29-60-18-12-38(13-19-60)69-39-14-20-61(21-15-39)36-8-9-40-33(22-36)26-63(51(40)67)43-10-11-44(65)57-50(43)66/h3-5,8-9,22-25,34-35,38-39,43,56,64H,2,6-7,10-21,26-30H2,1H3,(H,57,65,66)
• InChIKey: NVMNKEWNQRVELG-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 165.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	938.12
LogP ≤ 5	6.26
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-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 171656986) is 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(OC7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is NVMNKEWNQRVELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H60FN9O6/c1-2-31-4-3-5-32-23-37(64)24-41(45(31)32)47-46(54)48-42(25-55-47)49(62-27-34-6-7-35(28-62)56-34)59-52(58-48)68-30-53(16-17-53)29-60-18-12-38(13-19-60)69-39-14-20-61(21-15-39)36-8-9-40-33(22-36)26-63(51(40)67)43-10-11-44(65)57-50(43)66/h3-5,8-9,22-25,34-35,38-39,43,56,64H,2,6-7,10-21,26-30H2,1H3,(H,57,65,66).

What are the key properties of 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 938.12 g/mol, XLogP of 6.26, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]oxypiperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 171656986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).