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

C49H43F3N6O6 — CID 134481456

IUPAC3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-4-(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)ccc6C(F)(F)F)CC5)C4)nc3)cc21
InChIInChI=1S/C49H43F3N6O6/c1-56-41-14-17-53-27-39(41)38-8-5-30(23-43(38)56)31-6-13-46(54-26-31)64-36-24-35(25-36)63-33-15-18-57(19-16-33)44-21-29(4-10-40(44)49(50,51)52)3-2-20-62-34-7-9-37-32(22-34)28-58(48(37)61)42-11-12-45(59)55-47(42)60/h4-10,13-14,17,21-23,26-27,33,35-36,42H,11-12,15-16,18-20,24-25,28H2,1H3,(H,55,59,60)
InChIKeyNKOJXKSPFAIWRT-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]-4-(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]-4-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481456) 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]-4-(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]-4-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134481456
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]-4-(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)ccc6C(F)(F)F)CC5)C4)nc3)cc21
InChIInChI=1S/C49H43F3N6O6/c1-56-41-14-17-53-27-39(41)38-8-5-30(23-43(38)56)31-6-13-46(54-26-31)64-36-24-35(25-36)63-33-15-18-57(19-16-33)44-21-29(4-10-40(44)49(50,51)52)3-2-20-62-34-7-9-37-32(22-34)28-58(48(37)61)42-11-12-45(59)55-47(42)60/h4-10,13-14,17,21-23,26-27,33,35-36,42H,11-12,15-16,18-20,24-25,28H2,1H3,(H,55,59,60)
InChIKeyNKOJXKSPFAIWRT-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]-4-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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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]-4-(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]-4-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481456) is 3-[6-[3-[3-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]-4-(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]-4-(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]-4-(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)ccc6C(F)(F)F)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]-4-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is NKOJXKSPFAIWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H43F3N6O6/c1-56-41-14-17-53-27-39(41)38-8-5-30(23-43(38)56)31-6-13-46(54-26-31)64-36-24-35(25-36)63-33-15-18-57(19-16-33)44-21-29(4-10-40(44)49(50,51)52)3-2-20-62-34-7-9-37-32(22-34)28-58(48(37)61)42-11-12-45(59)55-47(42)60/h4-10,13-14,17,21-23,26-27,33,35-36,42H,11-12,15-16,18-20,24-25,28H2,1H3,(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]-4-(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]-4-(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]-4-(trifluoromethyl)phenyl]prop-2-ynoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).