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

C45H46F3N7O6 — CID 134481292

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCCCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5C(F)(F)F)C4)nc3)cc21
InChIInChI=1S/C45H46F3N7O6/c1-52-36-14-15-49-25-35(36)32-9-6-27(20-38(32)52)28-7-13-41(50-24-28)61-31-22-30(23-31)60-19-5-3-2-4-16-53-17-18-54(26-39(53)45(46,47)48)29-8-10-33-34(21-29)44(59)55(43(33)58)37-11-12-40(56)51-42(37)57/h6-10,13-15,20-21,24-25,30-31,37,39H,2-5,11-12,16-19,22-23,26H2,1H3,(H,51,56,57)
InChIKeyWKHLDDPTXOBVSQ-UHFFFAOYSA-N
MW837.90 g/mol
LogP6.43
Rot. Bonds13

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione (PubChem CID 134481292) has the molecular formula C45H46F3N7O6 and a molecular weight of 837.90 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione
PubChem CID134481292
Molecular FormulaC45H46F3N7O6
Molecular Weight837.90 g/mol
Exact Mass837.35
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCCCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5C(F)(F)F)C4)nc3)cc21
InChIInChI=1S/C45H46F3N7O6/c1-52-36-14-15-49-25-35(36)32-9-6-27(20-38(32)52)28-7-13-41(50-24-28)61-31-22-30(23-31)60-19-5-3-2-4-16-53-17-18-54(26-39(53)45(46,47)48)29-8-10-33-34(21-29)44(59)55(43(33)58)37-11-12-40(56)51-42(37)57/h6-10,13-15,20-21,24-25,30-31,37,39H,2-5,11-12,16-19,22-23,26H2,1H3,(H,51,56,57)
InChIKeyWKHLDDPTXOBVSQ-UHFFFAOYSA-N
XLogP6.43
TPSA139.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.90
LogP ≤ 56.43
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-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione (CID 134481292) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCCCCN5CCN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5C(F)(F)F)C4)nc3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione?
The InChIKey is WKHLDDPTXOBVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46F3N7O6/c1-52-36-14-15-49-25-35(36)32-9-6-27(20-38(32)52)28-7-13-41(50-24-28)61-31-22-30(23-31)60-19-5-3-2-4-16-53-17-18-54(26-39(53)45(46,47)48)29-8-10-33-34(21-29)44(59)55(43(33)58)37-11-12-40(56)51-42(37)57/h6-10,13-15,20-21,24-25,30-31,37,39H,2-5,11-12,16-19,22-23,26H2,1H3,(H,51,56,57).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 837.90 g/mol, XLogP of 6.43, 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-[4-[6-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxyhexyl]-3-(trifluoromethyl)piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 134481292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).