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

C47H43FN8O7 — CID 166550342

IUPAC4-[[(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]-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(COc5cccc7c5C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)nc4c3F)c12
InChIInChI=1S/C47H43FN8O7/c1-2-25-6-3-7-26-18-30(57)19-32(37(25)26)40-39(48)41-33(20-49-40)42(54-21-27-10-11-28(22-54)50-27)53-46(52-41)63-24-47-15-5-17-55(47)29(14-16-47)23-62-35-9-4-8-31-38(35)45(61)56(44(31)60)34-12-13-36(58)51-43(34)59/h1,3-4,6-9,18-20,27-29,34,50,57H,5,10-17,21-24H2,(H,51,58,59)/t27-,28+,29?,34?,47-/m0/s1
InChIKeyYERXMPNKTWWXIH-KRIORZTHSA-N
MW850.91 g/mol
LogP4.47
Rot. Bonds9

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

4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 166550342) has the molecular formula C47H43FN8O7 and a molecular weight of 850.91 g/mol. Its IUPAC name is 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID166550342
Molecular FormulaC47H43FN8O7
Molecular Weight850.91 g/mol
Exact Mass850.32
IUPAC Name4-[[(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]-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(COc5cccc7c5C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)nc4c3F)c12
InChIInChI=1S/C47H43FN8O7/c1-2-25-6-3-7-26-18-30(57)19-32(37(25)26)40-39(48)41-33(20-49-40)42(54-21-27-10-11-28(22-54)50-27)53-46(52-41)63-24-47-15-5-17-55(47)29(14-16-47)23-62-35-9-4-8-31-38(35)45(61)56(44(31)60)34-12-13-36(58)51-43(34)59/h1,3-4,6-9,18-20,27-29,34,50,57H,5,10-17,21-24H2,(H,51,58,59)/t27-,28+,29?,34?,47-/m0/s1
InChIKeyYERXMPNKTWWXIH-KRIORZTHSA-N
XLogP4.47
TPSA179.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.91
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[[(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]-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-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 166550342) is 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[(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]-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(COc5cccc7c5C(=O)N(C5CCC(=O)NC5=O)C7=O)CC6)nc4c3F)c12.
What is the InChIKey of 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is YERXMPNKTWWXIH-KRIORZTHSA-N. The full InChI is InChI=1S/C47H43FN8O7/c1-2-25-6-3-7-26-18-30(57)19-32(37(25)26)40-39(48)41-33(20-49-40)42(54-21-27-10-11-28(22-54)50-27)53-46(52-41)63-24-47-15-5-17-55(47)29(14-16-47)23-62-35-9-4-8-31-38(35)45(61)56(44(31)60)34-12-13-36(58)51-43(34)59/h1,3-4,6-9,18-20,27-29,34,50,57H,5,10-17,21-24H2,(H,51,58,59)/t27-,28+,29?,34?,47-/m0/s1.
What are the key properties of 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 850.91 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(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]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 166550342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).