3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

C59H67F2N11O5 — CID 169229103

About 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione

3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (PubChem CID 169229103) has the molecular formula C59H67F2N11O5 and a molecular weight of 1048.25 g/mol. Its IUPAC name is 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
• PubChem CID: 169229103
• Molecular Formula: C59H67F2N11O5
• Molecular Weight: 1048.25 g/mol
• Exact Mass: 1047.53
• IUPAC Name: 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione
• SMILES: [H]/N=C(/c1ccc(C2CCN(C3CCN(C(=O)C4CCN(CC5(COc6nc(N7CC8CCC(C7)N8)c7cnc(-c8cc(O)cc9ccc(F)c(C#C)c89)c(F)c7n6)CC5)CC4)CC3)CC2)cc1NC)C1CCC(=O)NC1=O
• InChI: InChI=1S/C59H67F2N11O5/c1-3-42-47(60)10-5-37-26-41(73)28-45(50(37)42)53-51(61)54-46(29-64-53)55(72-30-38-6-7-39(31-72)65-38)68-58(67-54)77-33-59(18-19-59)32-69-20-12-35(13-21-69)57(76)71-24-16-40(17-25-71)70-22-14-34(15-23-70)36-4-8-43(48(27-36)63-2)52(62)44-9-11-49(74)66-56(44)75/h1,4-5,8,10,26-29,34-35,38-40,44,62-63,65,73H,6-7,9,11-25,30-33H2,2H3,(H,66,74,75)/b62-52-
• InChIKey: ZQQUWTGSURWGOH-JMEOEWERSA-N
• XLogP: 6.95
• TPSA: 192.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.25
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione (CID 169229103) is 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is [H]/N=C(/c1ccc(C2CCN(C3CCN(C(=O)C4CCN(CC5(COc6nc(N7CC8CCC(C7)N8)c7cnc(-c8cc(O)cc9ccc(F)c(C#C)c89)c(F)c7n6)CC5)CC4)CC3)CC2)cc1NC)C1CCC(=O)NC1=O.

What is the InChIKey of 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

The InChIKey is ZQQUWTGSURWGOH-JMEOEWERSA-N. The full InChI is InChI=1S/C59H67F2N11O5/c1-3-42-47(60)10-5-37-26-41(73)28-45(50(37)42)53-51(61)54-46(29-64-53)55(72-30-38-6-7-39(31-72)65-38)68-58(67-54)77-33-59(18-19-59)32-69-20-12-35(13-21-69)57(76)71-24-16-40(17-25-71)70-22-14-34(15-23-70)36-4-8-43(48(27-36)63-2)52(62)44-9-11-49(74)66-56(44)75/h1,4-5,8,10,26-29,34-35,38-40,44,62-63,65,73H,6-7,9,11-25,30-33H2,2H3,(H,66,74,75)/b62-52-.

What are the key properties of 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione?

3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione has a molecular weight of 1048.25 g/mol, XLogP of 6.95, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[1-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]piperidin-4-yl]piperidin-4-yl]-2-(methylamino)benzenecarboximidoyl]piperidine-2,6-dione is sourced from PubChem (CID 169229103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).