3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C49H43F3N6O6 — CID 134481790

IUPAC3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6cc(C#CCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc(C(F)(F)F)c6)CC5)C4)nc3)cc21
InChIInChI=1S/C49H43F3N6O6/c1-56-42-12-15-53-27-41(42)40-7-4-30(22-44(40)56)31-5-11-46(54-26-31)64-38-24-37(25-38)63-35-13-16-57(17-14-35)34-20-29(19-33(23-34)49(50,51)52)3-2-18-62-36-6-8-39-32(21-36)28-58(48(39)61)43-9-10-45(59)55-47(43)60/h4-8,11-12,15,19-23,26-27,35,37-38,43H,9-10,13-14,16-18,24-25,28H2,1H3,(H,55,59,60)
InChIKeyGDTZFTCSRQFCLM-UHFFFAOYSA-N
MW868.91 g/mol
LogP7.59
Rot. Bonds9

About 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481790) has the molecular formula C49H43F3N6O6 and a molecular weight of 868.91 g/mol. Its IUPAC name is 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134481790
Molecular FormulaC49H43F3N6O6
Molecular Weight868.91 g/mol
Exact Mass868.32
IUPAC Name3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6cc(C#CCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc(C(F)(F)F)c6)CC5)C4)nc3)cc21
InChIInChI=1S/C49H43F3N6O6/c1-56-42-12-15-53-27-41(42)40-7-4-30(22-44(40)56)31-5-11-46(54-26-31)64-38-24-37(25-38)63-35-13-16-57(17-14-35)34-20-29(19-33(23-34)49(50,51)52)3-2-18-62-36-6-8-39-32(21-36)28-58(48(39)61)43-9-10-45(59)55-47(43)60/h4-8,11-12,15,19-23,26-27,35,37-38,43H,9-10,13-14,16-18,24-25,28H2,1H3,(H,55,59,60)
InChIKeyGDTZFTCSRQFCLM-UHFFFAOYSA-N
XLogP7.59
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.91
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-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 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481790) is 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(c6cc(C#CCOc7ccc8c(c7)CN(C7CCC(=O)NC7=O)C8=O)cc(C(F)(F)F)c6)CC5)C4)nc3)cc21.
What is the InChIKey of 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is GDTZFTCSRQFCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43F3N6O6/c1-56-42-12-15-53-27-41(42)40-7-4-30(22-44(40)56)31-5-11-46(54-26-31)64-38-24-37(25-38)63-35-13-16-57(17-14-35)34-20-29(19-33(23-34)49(50,51)52)3-2-18-62-36-6-8-39-32(21-36)28-58(48(39)61)43-9-10-45(59)55-47(43)60/h4-8,11-12,15,19-23,26-27,35,37-38,43H,9-10,13-14,16-18,24-25,28H2,1H3,(H,55,59,60).
What are the key properties of 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 868.91 g/mol, XLogP of 7.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-5-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).