9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione

C39H33F3N8O7 — CID 175670529

IUPAC9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ccc6nc7c(nc6c5C(F)(F)F)C(=O)c5ncccc5C7=O)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C39H33F3N8O7/c40-39(41,42)29-24(11-10-23-31(29)47-33-32(45-23)34(53)21-7-5-15-44-30(21)35(33)54)48-16-18-49(19-17-48)27(52)9-2-1-3-14-43-22-8-4-6-20-28(22)38(57)50(37(20)56)25-12-13-26(51)46-36(25)55/h4-8,10-11,15,25,43H,1-3,9,12-14,16-19H2,(H,46,51,55)
InChIKeyMASAEDKLWIKSCF-UHFFFAOYSA-N
MW782.74 g/mol
LogP3.54
Rot. Bonds9

About 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione

9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione (PubChem CID 175670529) has the molecular formula C39H33F3N8O7 and a molecular weight of 782.74 g/mol. Its IUPAC name is 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione.

Molecular Properties

Compound Name9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
PubChem CID175670529
Molecular FormulaC39H33F3N8O7
Molecular Weight782.74 g/mol
Exact Mass782.24
IUPAC Name9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione
SMILESO=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ccc6nc7c(nc6c5C(F)(F)F)C(=O)c5ncccc5C7=O)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C39H33F3N8O7/c40-39(41,42)29-24(11-10-23-31(29)47-33-32(45-23)34(53)21-7-5-15-44-30(21)35(33)54)48-16-18-49(19-17-48)27(52)9-2-1-3-14-43-22-8-4-6-20-28(22)38(57)50(37(20)56)25-12-13-26(51)46-36(25)55/h4-8,10-11,15,25,43H,1-3,9,12-14,16-19H2,(H,46,51,55)
InChIKeyMASAEDKLWIKSCF-UHFFFAOYSA-N
XLogP3.54
TPSA191.94 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.74
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', '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 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
The IUPAC name of 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione (CID 175670529) is 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione.
What is the SMILES notation for 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
The canonical SMILES for 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ccc6nc7c(nc6c5C(F)(F)F)C(=O)c5ncccc5C7=O)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
The InChIKey is MASAEDKLWIKSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N8O7/c40-39(41,42)29-24(11-10-23-31(29)47-33-32(45-23)34(53)21-7-5-15-44-30(21)35(33)54)48-16-18-49(19-17-48)27(52)9-2-1-3-14-43-22-8-4-6-20-28(22)38(57)50(37(20)56)25-12-13-26(51)46-36(25)55/h4-8,10-11,15,25,43H,1-3,9,12-14,16-19H2,(H,46,51,55).
What are the key properties of 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione?
9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione has a molecular weight of 782.74 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexanoyl]piperazin-1-yl]-10-(trifluoromethyl)pyrido[3,2-b]phenazine-5,12-dione is sourced from PubChem (CID 175670529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).