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

C45H47F3N6O7 — CID 134481745

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(C(F)F)C(F)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C45H47F3N6O7/c1-52-35-13-16-49-26-34(35)31-8-5-28(23-37(31)52)29-6-12-39(50-25-29)60-20-4-2-3-19-59-21-22-61-41(42(47)48)40(46)27-14-17-53(18-15-27)30-7-9-32-33(24-30)45(58)54(44(32)57)36-10-11-38(55)51-43(36)56/h5-9,12-13,16,23-27,36,40-42H,2-4,10-11,14-15,17-22H2,1H3,(H,51,55,56)
InChIKeyKRPDSXKJFUQGGT-UHFFFAOYSA-N
MW840.90 g/mol
LogP6.66
Rot. Bonds17

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 134481745) has the molecular formula C45H47F3N6O7 and a molecular weight of 840.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
PubChem CID134481745
Molecular FormulaC45H47F3N6O7
Molecular Weight840.90 g/mol
Exact Mass840.35
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(C(F)F)C(F)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21
InChIInChI=1S/C45H47F3N6O7/c1-52-35-13-16-49-26-34(35)31-8-5-28(23-37(31)52)29-6-12-39(50-25-29)60-20-4-2-3-19-59-21-22-61-41(42(47)48)40(46)27-14-17-53(18-15-27)30-7-9-32-33(24-30)45(58)54(44(32)57)36-10-11-38(55)51-43(36)56/h5-9,12-13,16,23-27,36,40-42H,2-4,10-11,14-15,17-22H2,1H3,(H,51,55,56)
InChIKeyKRPDSXKJFUQGGT-UHFFFAOYSA-N
XLogP6.66
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500840.90
LogP ≤ 56.66
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-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione (CID 134481745) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OCCCCCOCCOC(C(F)F)C(F)C4CCN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?
The InChIKey is KRPDSXKJFUQGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47F3N6O7/c1-52-35-13-16-49-26-34(35)31-8-5-28(23-37(31)52)29-6-12-39(50-25-29)60-20-4-2-3-19-59-21-22-61-41(42(47)48)40(46)27-14-17-53(18-15-27)30-7-9-32-33(24-30)45(58)54(44(32)57)36-10-11-38(55)51-43(36)56/h5-9,12-13,16,23-27,36,40-42H,2-4,10-11,14-15,17-22H2,1H3,(H,51,55,56).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 840.90 g/mol, XLogP of 6.66, 17 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-[4-[1,3,3-trifluoro-2-[2-[5-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]pentoxy]ethoxy]propyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134481745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).