N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide

C48H55FN8O8 — CID 162646920

IUPACN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide
SMILESO=C(CCCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H55FN8O8/c49-36-20-19-31(30-38-32-13-10-11-14-33(32)44(61)54-53-38)29-35(36)46(63)56-27-25-55(26-28-56)42(60)18-9-7-5-3-1-2-4-6-8-17-40(58)51-24-23-50-37-16-12-15-34-43(37)48(65)57(47(34)64)39-21-22-41(59)52-45(39)62/h10-16,19-20,29,39,50H,1-9,17-18,21-28,30H2,(H,51,58)(H,54,61)(H,52,59,62)
InChIKeyVYUINQXVAZLNDI-UHFFFAOYSA-N
MW891.01 g/mol
LogP4.86
Rot. Bonds20

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide (PubChem CID 162646920) has the molecular formula C48H55FN8O8 and a molecular weight of 891.01 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide
PubChem CID162646920
Molecular FormulaC48H55FN8O8
Molecular Weight891.01 g/mol
Exact Mass890.41
IUPAC NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide
SMILESO=C(CCCCCCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C48H55FN8O8/c49-36-20-19-31(30-38-32-13-10-11-14-33(32)44(61)54-53-38)29-35(36)46(63)56-27-25-55(26-28-56)42(60)18-9-7-5-3-1-2-4-6-8-17-40(58)51-24-23-50-37-16-12-15-34-43(37)48(65)57(47(34)64)39-21-22-41(59)52-45(39)62/h10-16,19-20,29,39,50H,1-9,17-18,21-28,30H2,(H,51,58)(H,54,61)(H,52,59,62)
InChIKeyVYUINQXVAZLNDI-UHFFFAOYSA-N
XLogP4.86
TPSA211.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms65
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500891.01
LogP ≤ 54.86
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]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide 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]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide?
The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide (CID 162646920) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide.
What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide?
The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide is O=C(CCCCCCCCCCCC(=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]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide?
The InChIKey is VYUINQXVAZLNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55FN8O8/c49-36-20-19-31(30-38-32-13-10-11-14-33(32)44(61)54-53-38)29-35(36)46(63)56-27-25-55(26-28-56)42(60)18-9-7-5-3-1-2-4-6-8-17-40(58)51-24-23-50-37-16-12-15-34-43(37)48(65)57(47(34)64)39-21-22-41(59)52-45(39)62/h10-16,19-20,29,39,50H,1-9,17-18,21-28,30H2,(H,51,58)(H,54,61)(H,52,59,62).
What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide?
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide has a molecular weight of 891.01 g/mol, XLogP of 4.86, 20 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]-13-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-13-oxotridecanamide is sourced from PubChem (CID 162646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).