N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

C32H30F3IN6O6 — CID 162504245

IUPACN-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C32H30F3IN6O6/c33-22-7-6-20(28(27(22)35)39-24-8-3-17(36)15-23(24)34)29(44)41-48-14-2-12-37-11-1-13-38-18-4-5-19-21(16-18)32(47)42(31(19)46)25-9-10-26(43)40-30(25)45/h3-8,15-16,25,37-39H,1-2,9-14H2,(H,41,44)(H,40,43,45)
InChIKeyQMPJUZNKPMVSDX-UHFFFAOYSA-N
MW778.53 g/mol
LogP4.00
Rot. Bonds14

About N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide

N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (PubChem CID 162504245) has the molecular formula C32H30F3IN6O6 and a molecular weight of 778.53 g/mol. Its IUPAC name is N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.

Molecular Properties

Compound NameN-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
PubChem CID162504245
Molecular FormulaC32H30F3IN6O6
Molecular Weight778.53 g/mol
Exact Mass778.12
IUPAC NameN-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
SMILESO=C1CCC(N2C(=O)c3ccc(NCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1
InChIInChI=1S/C32H30F3IN6O6/c33-22-7-6-20(28(27(22)35)39-24-8-3-17(36)15-23(24)34)29(44)41-48-14-2-12-37-11-1-13-38-18-4-5-19-21(16-18)32(47)42(31(19)46)25-9-10-26(43)40-30(25)45/h3-8,15-16,25,37-39H,1-2,9-14H2,(H,41,44)(H,40,43,45)
InChIKeyQMPJUZNKPMVSDX-UHFFFAOYSA-N
XLogP4.00
TPSA157.97 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.53
LogP ≤ 54.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The IUPAC name of N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide (CID 162504245) is N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide.
What is the SMILES notation for N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The canonical SMILES for N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is O=C1CCC(N2C(=O)c3ccc(NCCCNCCCONC(=O)c4ccc(F)c(F)c4Nc4ccc(I)cc4F)cc3C2=O)C(=O)N1.
What is the InChIKey of N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
The InChIKey is QMPJUZNKPMVSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3IN6O6/c33-22-7-6-20(28(27(22)35)39-24-8-3-17(36)15-23(24)34)29(44)41-48-14-2-12-37-11-1-13-38-18-4-5-19-21(16-18)32(47)42(31(19)46)25-9-10-26(43)40-30(25)45/h3-8,15-16,25,37-39H,1-2,9-14H2,(H,41,44)(H,40,43,45).
What are the key properties of N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide?
N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide has a molecular weight of 778.53 g/mol, XLogP of 4.00, 14 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]propylamino]propoxy]-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide is sourced from PubChem (CID 162504245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).