5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C49H47FN8O7 — CID 166550530

IUPAC5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-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@@]56CCCN5C(COCCc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)nc4c3F)c12
InChIInChI=1S/C49H47FN8O7/c1-2-28-5-3-6-29-20-33(59)21-36(40(28)29)42-41(50)43-37(22-51-42)44(56-23-30-8-9-31(24-56)52-30)55-48(54-43)65-26-49-15-4-17-57(49)32(13-16-49)25-64-18-14-27-7-10-34-35(19-27)47(63)58(46(34)62)38-11-12-39(60)53-45(38)61/h1,3,5-7,10,19-22,30-32,38,52,59H,4,8-9,11-18,23-26H2,(H,53,60,61)/t30-,31+,32?,38?,49-/m0/s1
InChIKeyNUZGJQJRIFHUJT-ITVZUFCQSA-N
MW878.96 g/mol
LogP4.65
Rot. Bonds11

About 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166550530) has the molecular formula C49H47FN8O7 and a molecular weight of 878.96 g/mol. Its IUPAC name is 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166550530
Molecular FormulaC49H47FN8O7
Molecular Weight878.96 g/mol
Exact Mass878.36
IUPAC Name5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-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@@]56CCCN5C(COCCc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)nc4c3F)c12
InChIInChI=1S/C49H47FN8O7/c1-2-28-5-3-6-29-20-33(59)21-36(40(28)29)42-41(50)43-37(22-51-42)44(56-23-30-8-9-31(24-56)52-30)55-48(54-43)65-26-49-15-4-17-57(49)32(13-16-49)25-64-18-14-27-7-10-34-35(19-27)47(63)58(46(34)62)38-11-12-39(60)53-45(38)61/h1,3,5-7,10,19-22,30-32,38,52,59H,4,8-9,11-18,23-26H2,(H,53,60,61)/t30-,31+,32?,38?,49-/m0/s1
InChIKeyNUZGJQJRIFHUJT-ITVZUFCQSA-N
XLogP4.65
TPSA179.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.96
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-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-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166550530) is 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-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@@]56CCCN5C(COCCc5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)nc4c3F)c12.
What is the InChIKey of 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is NUZGJQJRIFHUJT-ITVZUFCQSA-N. The full InChI is InChI=1S/C49H47FN8O7/c1-2-28-5-3-6-29-20-33(59)21-36(40(28)29)42-41(50)43-37(22-51-42)44(56-23-30-8-9-31(24-56)52-30)55-48(54-43)65-26-49-15-4-17-57(49)32(13-16-49)25-64-18-14-27-7-10-34-35(19-27)47(63)58(46(34)62)38-11-12-39(60)53-45(38)61/h1,3,5-7,10,19-22,30-32,38,52,59H,4,8-9,11-18,23-26H2,(H,53,60,61)/t30-,31+,32?,38?,49-/m0/s1.
What are the key properties of 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 878.96 g/mol, XLogP of 4.65, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(8S)-8-[[4-[(1R,5S)-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]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166550530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).