3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

C55H65F3N8O5 — CID 174273905

About 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione

3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (PubChem CID 174273905) has the molecular formula C55H65F3N8O5 and a molecular weight of 975.17 g/mol. Its IUPAC name is 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• PubChem CID: 174273905
• Molecular Formula: C55H65F3N8O5
• Molecular Weight: 975.17 g/mol
• Exact Mass: 974.50
• IUPAC Name: 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC5(CN6CCC(C)(CN7CCN(c8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H65F3N8O5/c1-4-36-6-5-7-37-23-39(71-33-69-3)26-41(46(36)37)49-48(58)50-42(27-59-49)51(66-28-34-8-9-35(22-34)29-66)62-53(61-50)70-32-55(12-13-55)31-63-16-14-54(2,15-17-63)30-64-18-20-65(21-19-64)38-24-43(56)47(44(57)25-38)40-10-11-45(67)60-52(40)68/h5-7,23-27,34-35,40H,4,8-22,28-33H2,1-3H3,(H,60,67,68)
• InChIKey: BMQZJGLZMUGUIY-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 125.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.17
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione (CID 174273905) is 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC5(CN6CCC(C)(CN7CCN(c8cc(F)c(C9CCC(=O)NC9=O)c(F)c8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

The InChIKey is BMQZJGLZMUGUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H65F3N8O5/c1-4-36-6-5-7-37-23-39(71-33-69-3)26-41(46(36)37)49-48(58)50-42(27-59-49)51(66-28-34-8-9-35(22-34)29-66)62-53(61-50)70-32-55(12-13-55)31-63-16-14-54(2,15-17-63)30-64-18-20-65(21-19-64)38-24-43(56)47(44(57)25-38)40-10-11-45(67)60-52(40)68/h5-7,23-27,34-35,40H,4,8-22,28-33H2,1-3H3,(H,60,67,68).

What are the key properties of 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione?

3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione has a molecular weight of 975.17 g/mol, XLogP of 8.65, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-methylpiperidin-4-yl]methyl]piperazin-1-yl]-2,6-difluorophenyl]piperidine-2,6-dione is sourced from PubChem (CID 174273905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).