[4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

C65H75FN10O6 — CID 176552281

About [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

[4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 176552281) has the molecular formula C65H75FN10O6 and a molecular weight of 1111.38 g/mol. Its IUPAC name is [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 176552281
• Molecular Formula: C65H75FN10O6
• Molecular Weight: 1111.38 g/mol
• Exact Mass: 1110.59
• IUPAC Name: [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CNC(C6)C5)nc(OCC5(CN6CCN(CC7CCN(C(=O)C8CCN(Cc9ccc%10c(c9)CN(C(=O)c9cc(C(C)C)c(O)cc9O)C%10)CC8)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C65H75FN10O6/c1-4-44-6-5-7-46-26-50(77)27-53(57(44)46)59-58(66)60-54(31-68-59)61(75-34-43-25-49(37-75)67-30-43)70-64(69-60)82-39-65(14-15-65)38-73-22-20-72(21-23-73)32-41-10-18-74(19-11-41)62(80)45-12-16-71(17-13-45)33-42-8-9-47-35-76(36-48(47)24-42)63(81)52-28-51(40(2)3)55(78)29-56(52)79/h1,5-9,24,26-29,31,40-41,43,45,49,67,77-79H,10-23,25,30,32-39H2,2-3H3
• InChIKey: BFBIGIOGLVYJDG-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 174.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.38
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 176552281) is [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CNC(C6)C5)nc(OCC5(CN6CCN(CC7CCN(C(=O)C8CCN(Cc9ccc%10c(c9)CN(C(=O)c9cc(C(C)C)c(O)cc9O)C%10)CC8)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is BFBIGIOGLVYJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H75FN10O6/c1-4-44-6-5-7-46-26-50(77)27-53(57(44)46)59-58(66)60-54(31-68-59)61(75-34-43-25-49(37-75)67-30-43)70-64(69-60)82-39-65(14-15-65)38-73-22-20-72(21-23-73)32-41-10-18-74(19-11-41)62(80)45-12-16-71(17-13-45)33-42-8-9-47-35-76(36-48(47)24-42)63(81)52-28-51(40(2)3)55(78)29-56(52)79/h1,5-9,24,26-29,31,40-41,43,45,49,67,77-79H,10-23,25,30,32-39H2,2-3H3.

What are the key properties of [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

[4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 1111.38 g/mol, XLogP of 8.09, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[[1-[[4-(3,6-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]piperidin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 176552281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).