N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide

C45H49FN8O8 — CID 162669089

IUPACN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide
SMILESO=C(CCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C45H49FN8O8/c46-33-17-16-28(27-35-29-10-7-8-11-30(29)41(58)51-50-35)26-32(33)43(60)53-24-22-52(23-25-53)39(57)15-6-4-2-1-3-5-14-37(55)48-21-20-47-34-13-9-12-31-40(34)45(62)54(44(31)61)36-18-19-38(56)49-42(36)59/h7-13,16-17,26,36,47H,1-6,14-15,18-25,27H2,(H,48,55)(H,51,58)(H,49,56,59)
InChIKeyNRXQGGQADVPQBD-UHFFFAOYSA-N
MW848.93 g/mol
LogP3.69
Rot. Bonds17

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide (PubChem CID 162669089) has the molecular formula C45H49FN8O8 and a molecular weight of 848.93 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide
PubChem CID162669089
Molecular FormulaC45H49FN8O8
Molecular Weight848.93 g/mol
Exact Mass848.37
IUPAC NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide
SMILESO=C(CCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C45H49FN8O8/c46-33-17-16-28(27-35-29-10-7-8-11-30(29)41(58)51-50-35)26-32(33)43(60)53-24-22-52(23-25-53)39(57)15-6-4-2-1-3-5-14-37(55)48-21-20-47-34-13-9-12-31-40(34)45(62)54(44(31)61)36-18-19-38(56)49-42(36)59/h7-13,16-17,26,36,47H,1-6,14-15,18-25,27H2,(H,48,55)(H,51,58)(H,49,56,59)
InChIKeyNRXQGGQADVPQBD-UHFFFAOYSA-N
XLogP3.69
TPSA211.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500848.93
LogP ≤ 53.69
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]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide?
The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide (CID 162669089) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide.
What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide?
The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide is O=C(CCCCCCCCC(=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]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide?
The InChIKey is NRXQGGQADVPQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49FN8O8/c46-33-17-16-28(27-35-29-10-7-8-11-30(29)41(58)51-50-35)26-32(33)43(60)53-24-22-52(23-25-53)39(57)15-6-4-2-1-3-5-14-37(55)48-21-20-47-34-13-9-12-31-40(34)45(62)54(44(31)61)36-18-19-38(56)49-42(36)59/h7-13,16-17,26,36,47H,1-6,14-15,18-25,27H2,(H,48,55)(H,51,58)(H,49,56,59).
What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide?
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide has a molecular weight of 848.93 g/mol, XLogP of 3.69, 17 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]-10-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-10-oxodecanamide is sourced from PubChem (CID 162669089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).