2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione

C43H44F3N7O5 — CID 134481716

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(CC(F)(F)F)c7c6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H44F3N7O5/c44-43(45,46)27-52-36-14-15-47-26-35(36)32-10-7-28(23-38(32)52)29-6-8-30(48-25-29)5-4-17-51-20-18-50(19-21-51)16-2-1-3-22-58-31-9-11-33-34(24-31)42(57)53(41(33)56)37-12-13-39(54)49-40(37)55/h6-11,14-15,23-26,37H,1-5,12-13,16-22,27H2,(H,49,54,55)
InChIKeyKKEJTBILIMLIMX-UHFFFAOYSA-N
MW795.86 g/mol
LogP6.01
Rot. Bonds14

About 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione (PubChem CID 134481716) has the molecular formula C43H44F3N7O5 and a molecular weight of 795.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
PubChem CID134481716
Molecular FormulaC43H44F3N7O5
Molecular Weight795.86 g/mol
Exact Mass795.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(CC(F)(F)F)c7c6)cn5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C43H44F3N7O5/c44-43(45,46)27-52-36-14-15-47-26-35(36)32-10-7-28(23-38(32)52)29-6-8-30(48-25-29)5-4-17-51-20-18-50(19-21-51)16-2-1-3-22-58-31-9-11-33-34(24-31)42(57)53(41(33)56)37-12-13-39(54)49-40(37)55/h6-11,14-15,23-26,37H,1-5,12-13,16-22,27H2,(H,49,54,55)
InChIKeyKKEJTBILIMLIMX-UHFFFAOYSA-N
XLogP6.01
TPSA129.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.86
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-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 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione (CID 134481716) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-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-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(OCCCCCN4CCN(CCCc5ccc(-c6ccc7c8cnccc8n(CC(F)(F)F)c7c6)cn5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
The InChIKey is KKEJTBILIMLIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44F3N7O5/c44-43(45,46)27-52-36-14-15-47-26-35(36)32-10-7-28(23-38(32)52)29-6-8-30(48-25-29)5-4-17-51-20-18-50(19-21-51)16-2-1-3-22-58-31-9-11-33-34(24-31)42(57)53(41(33)56)37-12-13-39(54)49-40(37)55/h6-11,14-15,23-26,37H,1-5,12-13,16-22,27H2,(H,49,54,55).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 795.86 g/mol, XLogP of 6.01, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[5-[5-(2,2,2-trifluoroethyl)pyrido[4,3-b]indol-7-yl]-2-pyridinyl]propyl]piperazin-1-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).