2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione

C45H45F3N6O7 — CID 134481653

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCCCOC(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C(F)(F)F)C4)nc3)cc21
InChIInChI=1S/C45H45F3N6O7/c1-52-36-13-14-49-23-35(36)32-8-5-27(18-38(32)52)28-6-12-41(50-22-28)61-31-20-30(21-31)59-15-3-2-4-16-60-39(45(46,47)48)17-26-24-53(25-26)29-7-9-33-34(19-29)44(58)54(43(33)57)37-10-11-40(55)51-42(37)56/h5-9,12-14,18-19,22-23,26,30-31,37,39H,2-4,10-11,15-17,20-21,24-25H2,1H3,(H,51,55,56)
InChIKeyNQLCEHYWANNIKZ-UHFFFAOYSA-N
MW838.88 g/mol
LogP6.76
Rot. Bonds15

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione (PubChem CID 134481653) 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-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione
PubChem CID134481653
Molecular FormulaC45H45F3N6O7
Molecular Weight838.88 g/mol
Exact Mass838.33
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCCCOC(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C(F)(F)F)C4)nc3)cc21
InChIInChI=1S/C45H45F3N6O7/c1-52-36-13-14-49-23-35(36)32-8-5-27(18-38(32)52)28-6-12-41(50-22-28)61-31-20-30(21-31)59-15-3-2-4-16-60-39(45(46,47)48)17-26-24-53(25-26)29-7-9-33-34(19-29)44(58)54(43(33)57)37-10-11-40(55)51-42(37)56/h5-9,12-14,18-19,22-23,26,30-31,37,39H,2-4,10-11,15-17,20-21,24-25H2,1H3,(H,51,55,56)
InChIKeyNQLCEHYWANNIKZ-UHFFFAOYSA-N
XLogP6.76
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 56.76
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione (CID 134481653) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCCCOC(CC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C(F)(F)F)C4)nc3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione?
The InChIKey is NQLCEHYWANNIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H45F3N6O7/c1-52-36-13-14-49-23-35(36)32-8-5-27(18-38(32)52)28-6-12-41(50-22-28)61-31-20-30(21-31)59-15-3-2-4-16-60-39(45(46,47)48)17-26-24-53(25-26)29-7-9-33-34(19-29)44(58)54(43(33)57)37-10-11-40(55)51-42(37)56/h5-9,12-14,18-19,22-23,26,30-31,37,39H,2-4,10-11,15-17,20-21,24-25H2,1H3,(H,51,55,56).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione has a molecular weight of 838.88 g/mol, XLogP of 6.76, 15 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-[3-[3,3,3-trifluoro-2-[5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]propyl]azetidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134481653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).