2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione

C45H45F3N6O7 — CID 134481509

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C45H45F3N6O7/c1-52-37-11-14-49-25-35(37)32-7-5-26(20-39(32)52)27-19-36(45(46,47)48)42(50-24-27)61-31-21-30(22-31)60-28-12-16-53(17-13-28)15-3-2-4-18-59-29-6-8-33-34(23-29)44(58)54(43(33)57)38-9-10-40(55)51-41(38)56/h5-8,11,14,19-20,23-25,28,30-31,38H,2-4,9-10,12-13,15-18,21-22H2,1H3,(H,51,55,56)
InChIKeyORJNCUXRGKWLBW-UHFFFAOYSA-N
MW838.88 g/mol
LogP6.85
Rot. Bonds13

About 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione (PubChem CID 134481509) has the molecular formula C45H45F3N6O7 and a molecular weight of 838.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
PubChem CID134481509
Molecular FormulaC45H45F3N6O7
Molecular Weight838.88 g/mol
Exact Mass838.33
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C45H45F3N6O7/c1-52-37-11-14-49-25-35(37)32-7-5-26(20-39(32)52)27-19-36(45(46,47)48)42(50-24-27)61-31-21-30(22-31)60-28-12-16-53(17-13-28)15-3-2-4-18-59-29-6-8-33-34(23-29)44(58)54(43(33)57)38-9-10-40(55)51-41(38)56/h5-8,11,14,19-20,23-25,28,30-31,38H,2-4,9-10,12-13,15-18,21-22H2,1H3,(H,51,55,56)
InChIKeyORJNCUXRGKWLBW-UHFFFAOYSA-N
XLogP6.85
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione (CID 134481509) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3cnc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)c(C(F)(F)F)c3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
The InChIKey is ORJNCUXRGKWLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N6O7/c1-52-37-11-14-49-25-35(37)32-7-5-26(20-39(32)52)27-19-36(45(46,47)48)42(50-24-27)61-31-21-30(22-31)60-28-12-16-53(17-13-28)15-3-2-4-18-59-29-6-8-33-34(23-29)44(58)54(43(33)57)38-9-10-40(55)51-41(38)56/h5-8,11,14,19-20,23-25,28,30-31,38H,2-4,9-10,12-13,15-18,21-22H2,1H3,(H,51,55,56).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 838.88 g/mol, XLogP of 6.85, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).