5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H47FN8O6 — CID 166550656

IUPAC5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5CCCCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12
InChIInChI=1S/C48H47FN8O6/c1-2-28-9-6-10-29-21-33(58)22-36(40(28)29)42-41(49)43-37(23-50-42)44(56-24-30-13-14-31(25-56)51-30)54-48(53-43)63-26-32-11-7-19-55(32)18-5-3-4-8-27-12-15-34-35(20-27)47(62)57(46(34)61)38-16-17-39(59)52-45(38)60/h1,6,9-10,12,15,20-23,30-32,38,51,58H,3-5,7-8,11,13-14,16-19,24-26H2,(H,52,59,60)/t30-,31+,32-,38?/m0/s1
InChIKeyNFOAWDYEAYRRSU-KSKWXQNLSA-N
MW850.95 g/mol
LogP5.27
Rot. Bonds12

About 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166550656) has the molecular formula C48H47FN8O6 and a molecular weight of 850.95 g/mol. Its IUPAC name is 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166550656
Molecular FormulaC48H47FN8O6
Molecular Weight850.95 g/mol
Exact Mass850.36
IUPAC Name5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5CCCCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12
InChIInChI=1S/C48H47FN8O6/c1-2-28-9-6-10-29-21-33(58)22-36(40(28)29)42-41(49)43-37(23-50-42)44(56-24-30-13-14-31(25-56)51-30)54-48(53-43)63-26-32-11-7-19-55(32)18-5-3-4-8-27-12-15-34-35(20-27)47(62)57(46(34)61)38-16-17-39(59)52-45(38)60/h1,6,9-10,12,15,20-23,30-32,38,51,58H,3-5,7-8,11,13-14,16-19,24-26H2,(H,52,59,60)/t30-,31+,32-,38?/m0/s1
InChIKeyNFOAWDYEAYRRSU-KSKWXQNLSA-N
XLogP5.27
TPSA170.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-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 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166550656) is 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5CCCCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12.
What is the InChIKey of 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NFOAWDYEAYRRSU-KSKWXQNLSA-N. The full InChI is InChI=1S/C48H47FN8O6/c1-2-28-9-6-10-29-21-33(58)22-36(40(28)29)42-41(49)43-37(23-50-42)44(56-24-30-13-14-31(25-56)51-30)54-48(53-43)63-26-32-11-7-19-55(32)18-5-3-4-8-27-12-15-34-35(20-27)47(62)57(46(34)61)38-16-17-39(59)52-45(38)60/h1,6,9-10,12,15,20-23,30-32,38,51,58H,3-5,7-8,11,13-14,16-19,24-26H2,(H,52,59,60)/t30-,31+,32-,38?/m0/s1.
What are the key properties of 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 850.95 g/mol, XLogP of 5.27, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2S)-2-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolidin-1-yl]pentyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166550656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).