N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide

C46H51FN8O8 — CID 162646167

IUPACN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide
SMILESO=C(CCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H51FN8O8/c47-34-18-17-29(28-36-30-11-8-9-12-31(30)42(59)52-51-36)27-33(34)44(61)54-25-23-53(24-26-54)40(58)16-7-5-3-1-2-4-6-15-38(56)49-22-21-48-35-14-10-13-32-41(35)46(63)55(45(32)62)37-19-20-39(57)50-43(37)60/h8-14,17-18,27,37,48H,1-7,15-16,19-26,28H2,(H,49,56)(H,52,59)(H,50,57,60)
InChIKeyHWUJFLQBRISMOB-UHFFFAOYSA-N
MW862.96 g/mol
LogP4.08
Rot. Bonds18

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide (PubChem CID 162646167) has the molecular formula C46H51FN8O8 and a molecular weight of 862.96 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide
PubChem CID162646167
Molecular FormulaC46H51FN8O8
Molecular Weight862.96 g/mol
Exact Mass862.38
IUPAC NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide
SMILESO=C(CCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C46H51FN8O8/c47-34-18-17-29(28-36-30-11-8-9-12-31(30)42(59)52-51-36)27-33(34)44(61)54-25-23-53(24-26-54)40(58)16-7-5-3-1-2-4-6-15-38(56)49-22-21-48-35-14-10-13-32-41(35)46(63)55(45(32)62)37-19-20-39(57)50-43(37)60/h8-14,17-18,27,37,48H,1-7,15-16,19-26,28H2,(H,49,56)(H,52,59)(H,50,57,60)
InChIKeyHWUJFLQBRISMOB-UHFFFAOYSA-N
XLogP4.08
TPSA211.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500862.96
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide 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 N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide?
The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide (CID 162646167) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide.
What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide?
The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide is O=C(CCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide?
The InChIKey is HWUJFLQBRISMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN8O8/c47-34-18-17-29(28-36-30-11-8-9-12-31(30)42(59)52-51-36)27-33(34)44(61)54-25-23-53(24-26-54)40(58)16-7-5-3-1-2-4-6-15-38(56)49-22-21-48-35-14-10-13-32-41(35)46(63)55(45(32)62)37-19-20-39(57)50-43(37)60/h8-14,17-18,27,37,48H,1-7,15-16,19-26,28H2,(H,49,56)(H,52,59)(H,50,57,60).
What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide?
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide has a molecular weight of 862.96 g/mol, XLogP of 4.08, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-11-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-11-oxoundecanamide is sourced from PubChem (CID 162646167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).