3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione

C55H64F3N9O4 — CID 171657018

About 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione

3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione (PubChem CID 171657018) has the molecular formula C55H64F3N9O4 and a molecular weight of 972.17 g/mol. Its IUPAC name is 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione
• PubChem CID: 171657018
• Molecular Formula: C55H64F3N9O4
• Molecular Weight: 972.17 g/mol
• Exact Mass: 971.50
• IUPAC Name: 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(CN6CCC(c8cc(F)c(NC9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C55H64F3N9O4/c1-2-33-4-3-5-35-20-39(68)23-40(46(33)35)48-47(58)49-41(26-59-48)51(67-28-37-6-7-38(29-67)60-37)64-53(63-49)71-31-55(12-13-55)30-66-18-14-54(15-19-66)24-32(25-54)27-65-16-10-34(11-17-65)36-21-42(56)50(43(57)22-36)61-44-8-9-45(69)62-52(44)70/h3-5,20-23,26,32,34,37-38,44,60-61,68H,2,6-19,24-25,27-31H2,1H3,(H,62,69,70)
• InChIKey: DIXBGBHXMAWLBK-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 148.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	972.17
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	4
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-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione (CID 171657018) is 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(CN6CCC(c8cc(F)c(NC9CCC(=O)NC9=O)c(F)c8)CC6)C7)CC5)nc4c3F)c12.

What is the InChIKey of 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione?

The InChIKey is DIXBGBHXMAWLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64F3N9O4/c1-2-33-4-3-5-35-20-39(68)23-40(46(33)35)48-47(58)49-41(26-59-48)51(67-28-37-6-7-38(29-67)60-37)64-53(63-49)71-31-55(12-13-55)30-66-18-14-54(15-19-66)24-32(25-54)27-65-16-10-34(11-17-65)36-21-42(56)50(43(57)22-36)61-44-8-9-45(69)62-52(44)70/h3-5,20-23,26,32,34,37-38,44,60-61,68H,2,6-19,24-25,27-31H2,1H3,(H,62,69,70).

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

3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione has a molecular weight of 972.17 g/mol, XLogP of 8.22, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[[7-[[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]-7-azaspiro[3.5]nonan-2-yl]methyl]piperidin-4-yl]-2,6-difluoroanilino]piperidine-2,6-dione is sourced from PubChem (CID 171657018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).