5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C47H45FN8O6 — CID 166550287

IUPAC5-[4-[(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]butyl]-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]5CCCN5CCCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12
InChIInChI=1S/C47H45FN8O6/c1-2-27-8-5-9-28-20-32(57)21-35(39(27)28)41-40(48)42-36(22-49-41)43(55-23-29-12-13-30(24-55)50-29)53-47(52-42)62-25-31-10-6-18-54(31)17-4-3-7-26-11-14-33-34(19-26)46(61)56(45(33)60)37-15-16-38(58)51-44(37)59/h1,5,8-9,11,14,19-22,29-31,37,50,57H,3-4,6-7,10,12-13,15-18,23-25H2,(H,51,58,59)/t29-,30+,31-,37?/m0/s1
InChIKeyDFLNFEPWDOJEHV-RYLYMDNZSA-N
MW836.93 g/mol
LogP4.88
Rot. Bonds11

About 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166550287) has the molecular formula C47H45FN8O6 and a molecular weight of 836.93 g/mol. Its IUPAC name is 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166550287
Molecular FormulaC47H45FN8O6
Molecular Weight836.93 g/mol
Exact Mass836.34
IUPAC Name5-[4-[(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]butyl]-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]5CCCN5CCCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12
InChIInChI=1S/C47H45FN8O6/c1-2-27-8-5-9-28-20-32(57)21-35(39(27)28)41-40(48)42-36(22-49-41)43(55-23-29-12-13-30(24-55)50-29)53-47(52-42)62-25-31-10-6-18-54(31)17-4-3-7-26-11-14-33-34(19-26)46(61)56(45(33)60)37-15-16-38(58)51-44(37)59/h1,5,8-9,11,14,19-22,29-31,37,50,57H,3-4,6-7,10,12-13,15-18,23-25H2,(H,51,58,59)/t29-,30+,31-,37?/m0/s1
InChIKeyDFLNFEPWDOJEHV-RYLYMDNZSA-N
XLogP4.88
TPSA170.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.93
LogP ≤ 54.88
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-[4-[(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]butyl]-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-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166550287) is 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[(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]butyl]-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]5CCCN5CCCCc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)nc4c3F)c12.
What is the InChIKey of 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is DFLNFEPWDOJEHV-RYLYMDNZSA-N. The full InChI is InChI=1S/C47H45FN8O6/c1-2-27-8-5-9-28-20-32(57)21-35(39(27)28)41-40(48)42-36(22-49-41)43(55-23-29-12-13-30(24-55)50-29)53-47(52-42)62-25-31-10-6-18-54(31)17-4-3-7-26-11-14-33-34(19-26)46(61)56(45(33)60)37-15-16-38(58)51-44(37)59/h1,5,8-9,11,14,19-22,29-31,37,50,57H,3-4,6-7,10,12-13,15-18,23-25H2,(H,51,58,59)/t29-,30+,31-,37?/m0/s1.
What are the key properties of 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 836.93 g/mol, XLogP of 4.88, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(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]butyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166550287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).