3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione

C55H63FN8O4 — CID 176968602

About 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione

3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione (PubChem CID 176968602) has the molecular formula C55H63FN8O4 and a molecular weight of 919.16 g/mol. Its IUPAC name is 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione
• PubChem CID: 176968602
• Molecular Formula: C55H63FN8O4
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.50
• IUPAC Name: 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(C)C5)nc(OCC5(CN6CCC(N7CCC(c8ccc(/C(=N/C)C9CCC(=O)NC9=O)c(C)c8)CC7)CC6)CC5)nc4c3C)c12
• InChI: InChI=1S/C55H63FN8O4/c1-6-41-46(56)13-10-38-27-40(65)28-44(48(38)41)49-35(4)50-45(29-58-49)52(64-21-7-8-33(2)30-64)61-54(60-50)68-32-55(19-20-55)31-62-22-17-39(18-23-62)63-24-15-36(16-25-63)37-9-11-42(34(3)26-37)51(57-5)43-12-14-47(66)59-53(43)67/h1,9-11,13,26-29,33,36,39,43,65H,7-8,12,14-25,30-32H2,2-5H3,(H,59,66,67)/b57-51-
• InChIKey: BBVGNXUNPADOBT-HCRAIPKKSA-N
• XLogP: 8.50
• TPSA: 136.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione?

The IUPAC name of 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione (CID 176968602) is 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione?

The canonical SMILES for 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC(C)C5)nc(OCC5(CN6CCC(N7CCC(c8ccc(/C(=N/C)C9CCC(=O)NC9=O)c(C)c8)CC7)CC6)CC5)nc4c3C)c12.

What is the InChIKey of 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione?

The InChIKey is BBVGNXUNPADOBT-HCRAIPKKSA-N. The full InChI is InChI=1S/C55H63FN8O4/c1-6-41-46(56)13-10-38-27-40(65)28-44(48(38)41)49-35(4)50-45(29-58-49)52(64-21-7-8-33(2)30-64)61-54(60-50)68-32-55(19-20-55)31-62-22-17-39(18-23-62)63-24-15-36(16-25-63)37-9-11-42(34(3)26-37)51(57-5)43-12-14-47(66)59-53(43)67/h1,9-11,13,26-29,33,36,39,43,65H,7-8,12,14-25,30-32H2,2-5H3,(H,59,66,67)/b57-51-.

What are the key properties of 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione?

3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione has a molecular weight of 919.16 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[C-[4-[1-[1-[[1-[[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidin-4-yl]piperidin-4-yl]-2-methylphenyl]-N-methylcarbonimidoyl]piperidine-2,6-dione is sourced from PubChem (CID 176968602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).