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

C44H34F2N6O8 — CID 134481365

IUPAC5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cn6)C5)cn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H34F2N6O8/c45-44(46)51-36-13-14-47-24-35(36)32-8-3-25(18-38(32)51)26-4-12-40(49-22-26)60-31-19-30(20-31)59-29-6-5-27(48-23-29)2-1-15-57-16-17-58-28-7-9-33-34(21-28)43(56)52(42(33)55)37-10-11-39(53)50-41(37)54/h3-9,12-14,18,21-24,30-31,37,44H,10-11,15-17,19-20H2,(H,50,53,54)
InChIKeyOJGDGSGMUIYINX-UHFFFAOYSA-N
MW812.79 g/mol
LogP5.88
Rot. Bonds12

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

5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481365) has the molecular formula C44H34F2N6O8 and a molecular weight of 812.79 g/mol. Its IUPAC name is 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID134481365
Molecular FormulaC44H34F2N6O8
Molecular Weight812.79 g/mol
Exact Mass812.24
IUPAC Name5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cn6)C5)cn4)cc3C2=O)C(=O)N1
InChIInChI=1S/C44H34F2N6O8/c45-44(46)51-36-13-14-47-24-35(36)32-8-3-25(18-38(32)51)26-4-12-40(49-22-26)60-31-19-30(20-31)59-29-6-5-27(48-23-29)2-1-15-57-16-17-58-28-7-9-33-34(21-28)43(56)52(42(33)55)37-10-11-39(53)50-41(37)54/h3-9,12-14,18,21-24,30-31,37,44H,10-11,15-17,19-20H2,(H,50,53,54)
InChIKeyOJGDGSGMUIYINX-UHFFFAOYSA-N
XLogP5.88
TPSA164.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.79
LogP ≤ 55.88
H-Bond Donors ≤ 51
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-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481365) is 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCOCC#Cc4ccc(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C(F)F)c8c7)cn6)C5)cn4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is OJGDGSGMUIYINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34F2N6O8/c45-44(46)51-36-13-14-47-24-35(36)32-8-3-25(18-38(32)51)26-4-12-40(49-22-26)60-31-19-30(20-31)59-29-6-5-27(48-23-29)2-1-15-57-16-17-58-28-7-9-33-34(21-28)43(56)52(42(33)55)37-10-11-39(53)50-41(37)54/h3-9,12-14,18,21-24,30-31,37,44H,10-11,15-17,19-20H2,(H,50,53,54).
What are the key properties of 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 812.79 g/mol, XLogP of 5.88, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[5-[3-[[5-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]oxy]cyclobutyl]oxy-2-pyridinyl]prop-2-ynoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).