2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

C41H40F3N5O10 — CID 134481343

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5ccc6c7cnccc7n(CC(F)(F)F)c6c5)cn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H40F3N5O10/c42-41(43,44)25-48-33-9-10-45-24-32(33)29-4-1-26(21-35(29)48)27-2-8-37(46-23-27)59-20-18-57-16-14-55-12-11-54-13-15-56-17-19-58-28-3-5-30-31(22-28)40(53)49(39(30)52)34-6-7-36(50)47-38(34)51/h1-5,8-10,21-24,34H,6-7,11-20,25H2,(H,47,50,51)
InChIKeyYXCXUCXJAZIZTH-UHFFFAOYSA-N
MW819.79 g/mol
LogP4.74
Rot. Bonds20

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (PubChem CID 134481343) has the molecular formula C41H40F3N5O10 and a molecular weight of 819.79 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
PubChem CID134481343
Molecular FormulaC41H40F3N5O10
Molecular Weight819.79 g/mol
Exact Mass819.27
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5ccc6c7cnccc7n(CC(F)(F)F)c6c5)cn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H40F3N5O10/c42-41(43,44)25-48-33-9-10-45-24-32(33)29-4-1-26(21-35(29)48)27-2-8-37(46-23-27)59-20-18-57-16-14-55-12-11-54-13-15-56-17-19-58-28-3-5-30-31(22-28)40(53)49(39(30)52)34-6-7-36(50)47-38(34)51/h1-5,8-10,21-24,34H,6-7,11-20,25H2,(H,47,50,51)
InChIKeyYXCXUCXJAZIZTH-UHFFFAOYSA-N
XLogP4.74
TPSA169.64 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.79
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[6-[4-[5-[3,5-difluoro-4-[(1R,3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]pentyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155167046
N-[2-[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]oxy]ethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620530
N-[2-[1-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]piperidin-4-yl]-6-methoxyindazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 138620547
3-[6-[6-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-6-oxohexoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155177660
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxypentyl]piperazin-1-yl]-3-pyridinyl]-3-methylindole-4-carboxamide
CID 166627051
3-[5-[7-[4-[4-[8-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]quinoxalin-2-yl]pyrazol-1-yl]piperidin-1-yl]-7-oxoheptoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162670536
US11065231, Example 59
CID 138656689
US11065231, Example 61
CID 138656826
US11065231, Example 63
CID 138657242
(2R)-N-[4-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704222
(2R)-N-[4-[1-[3-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]propyl]piperidin-4-yl]oxyphenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704226
(2R)-N-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]phenyl]-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanamide
CID 162704247

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione (CID 134481343) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCOCCOCCOCCOCCOc4ccc(-c5ccc6c7cnccc7n(CC(F)(F)F)c6c5)cn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
The InChIKey is YXCXUCXJAZIZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40F3N5O10/c42-41(43,44)25-48-33-9-10-45-24-32(33)29-4-1-26(21-35(29)48)27-2-8-37(46-23-27)59-20-18-57-16-14-55-12-11-54-13-15-56-17-19-58-28-3-5-30-31(22-28)40(53)49(39(30)52)34-6-7-36(50)47-38(34)51/h1-5,8-10,21-24,34H,6-7,11-20,25H2,(H,47,50,51).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione has a molecular weight of 819.79 g/mol, XLogP of 4.74, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).