N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide

C47H55FN8O7 — CID 162647774

IUPACN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
SMILESO=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C47H55FN8O7/c48-37-19-18-31(29-39-32-12-9-10-13-33(32)44(60)53-52-39)28-35(37)46(62)55-26-24-54(25-27-55)43(59)17-8-6-4-2-1-3-5-7-16-41(57)50-23-22-49-38-15-11-14-34-36(38)30-56(47(34)63)40-20-21-42(58)51-45(40)61/h9-15,18-19,28,40,49H,1-8,16-17,20-27,29-30H2,(H,50,57)(H,53,60)(H,51,58,61)
InChIKeyCZPBCFZPTYBEHY-UHFFFAOYSA-N
MW863.00 g/mol
LogP4.83
Rot. Bonds19

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (PubChem CID 162647774) has the molecular formula C47H55FN8O7 and a molecular weight of 863.00 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
PubChem CID162647774
Molecular FormulaC47H55FN8O7
Molecular Weight863.00 g/mol
Exact Mass862.42
IUPAC NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
SMILESO=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C47H55FN8O7/c48-37-19-18-31(29-39-32-12-9-10-13-33(32)44(60)53-52-39)28-35(37)46(62)55-26-24-54(25-27-55)43(59)17-8-6-4-2-1-3-5-7-16-41(57)50-23-22-49-38-15-11-14-34-36(38)30-56(47(34)63)40-20-21-42(58)51-45(40)61/h9-15,18-19,28,40,49H,1-8,16-17,20-27,29-30H2,(H,50,57)(H,53,60)(H,51,58,61)
InChIKeyCZPBCFZPTYBEHY-UHFFFAOYSA-N
XLogP4.83
TPSA193.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500863.00
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (CID 162647774) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide.
What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide is O=C(CCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The InChIKey is CZPBCFZPTYBEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55FN8O7/c48-37-19-18-31(29-39-32-12-9-10-13-33(32)44(60)53-52-39)28-35(37)46(62)55-26-24-54(25-27-55)43(59)17-8-6-4-2-1-3-5-7-16-41(57)50-23-22-49-38-15-11-14-34-36(38)30-56(47(34)63)40-20-21-42(58)51-45(40)61/h9-15,18-19,28,40,49H,1-8,16-17,20-27,29-30H2,(H,50,57)(H,53,60)(H,51,58,61).
What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide has a molecular weight of 863.00 g/mol, XLogP of 4.83, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide is sourced from PubChem (CID 162647774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).