[8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate

C53H53F2N9O8 — CID 171072452

About [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate

[8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate (PubChem CID 171072452) has the molecular formula C53H53F2N9O8 and a molecular weight of 982.06 g/mol. Its IUPAC name is [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate.

Molecular Properties

• Compound Name: [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate
• PubChem CID: 171072452
• Molecular Formula: C53H53F2N9O8
• Molecular Weight: 982.06 g/mol
• Exact Mass: 981.40
• IUPAC Name: [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COC(=O)NCCCCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C53H53F2N9O8/c1-3-37-41(54)11-6-30-18-35(65)20-39(44(30)37)46-45(55)47-40(22-57-46)48(62-25-32-7-8-33(26-62)58-32)61-51(60-47)72-28-53-15-14-34(64(53)23-29(2)21-53)27-71-52(69)56-16-4-5-17-70-36-9-10-38-31(19-36)24-63(50(38)68)42-12-13-43(66)59-49(42)67/h1,6,9-11,18-20,22,32-34,42,58,65H,2,4-5,7-8,12-17,21,23-28H2,(H,56,69)(H,59,66,67)
• InChIKey: LDXFQGFETBVXOB-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 200.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.06
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate?

The IUPAC name of [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate (CID 171072452) is [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate.

What is the SMILES notation for [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate?

The canonical SMILES for [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCC(COC(=O)NCCCCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate?

The InChIKey is LDXFQGFETBVXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53F2N9O8/c1-3-37-41(54)11-6-30-18-35(65)20-39(44(30)37)46-45(55)47-40(22-57-46)48(62-25-32-7-8-33(26-62)58-32)61-51(60-47)72-28-53-15-14-34(64(53)23-29(2)21-53)27-71-52(69)56-16-4-5-17-70-36-9-10-38-31(19-36)24-63(50(38)68)42-12-13-43(66)59-49(42)67/h1,6,9-11,18-20,22,32-34,42,58,65H,2,4-5,7-8,12-17,21,23-28H2,(H,56,69)(H,59,66,67).

What are the key properties of [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate?

[8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate has a molecular weight of 982.06 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[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]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]butyl]carbamate is sourced from PubChem (CID 171072452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).