4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C51H51F2N11O7 — CID 169228939

IUPAC4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCN(CC(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C51H51F2N11O7/c1-2-33-37(52)10-7-29-23-32(65)24-35(42(29)33)45-44(53)46-36(25-54-45)47(63-26-30-8-9-31(27-63)55-30)58-51(57-46)71-22-4-13-59-14-16-60(17-15-59)28-41(67)62-20-18-61(19-21-62)38-6-3-5-34-43(38)50(70)64(49(34)69)39-11-12-40(66)56-48(39)68/h1,3,5-7,10,23-25,30-31,39,55,65H,4,8-9,11-22,26-28H2,(H,56,66,68)
InChIKeyLOWLLDHWAVAOOB-UHFFFAOYSA-N
MW968.03 g/mol
LogP2.89
Rot. Bonds11

About 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169228939) has the molecular formula C51H51F2N11O7 and a molecular weight of 968.03 g/mol. Its IUPAC name is 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID169228939
Molecular FormulaC51H51F2N11O7
Molecular Weight968.03 g/mol
Exact Mass967.39
IUPAC Name4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCN(CC(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C51H51F2N11O7/c1-2-33-37(52)10-7-29-23-32(65)24-35(42(29)33)45-44(53)46-36(25-54-45)47(63-26-30-8-9-31(27-63)55-30)58-51(57-46)71-22-4-13-59-14-16-60(17-15-59)28-41(67)62-20-18-61(19-21-62)38-6-3-5-34-43(38)50(70)64(49(34)69)39-11-12-40(66)56-48(39)68/h1,3,5-7,10,23-25,30-31,39,55,65H,4,8-9,11-22,26-28H2,(H,56,66,68)
InChIKeyLOWLLDHWAVAOOB-UHFFFAOYSA-N
XLogP2.89
TPSA196.98 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500968.03
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169228939) is 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCCN5CCN(CC(=O)N6CCN(c7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)nc4c3F)c12.
What is the InChIKey of 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is LOWLLDHWAVAOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51F2N11O7/c1-2-33-37(52)10-7-29-23-32(65)24-35(42(29)33)45-44(53)46-36(25-54-45)47(63-26-30-8-9-31(27-63)55-30)58-51(57-46)71-22-4-13-59-14-16-60(17-15-59)28-41(67)62-20-18-61(19-21-62)38-6-3-5-34-43(38)50(70)64(49(34)69)39-11-12-40(66)56-48(39)68/h1,3,5-7,10,23-25,30-31,39,55,65H,4,8-9,11-22,26-28H2,(H,56,66,68).
What are the key properties of 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 968.03 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[4-[3-[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]oxypropyl]piperazin-1-yl]acetyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169228939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).