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

C49H57FN8O9 — CID 162655006

IUPACN-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C49H57FN8O9/c50-37-19-18-32(31-39-33-12-9-10-13-34(33)45(62)55-54-39)30-36(37)47(64)57-26-24-56(25-27-57)43(61)17-8-6-4-2-1-3-5-7-16-41(59)52-23-29-67-28-22-51-38-15-11-14-35-44(38)49(66)58(48(35)65)40-20-21-42(60)53-46(40)63/h9-15,18-19,30,40,51H,1-8,16-17,20-29,31H2,(H,52,59)(H,55,62)(H,53,60,63)
InChIKeyXBRQJGDNKCUJBA-UHFFFAOYSA-N
MW921.04 g/mol
LogP4.48
Rot. Bonds22

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

N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (PubChem CID 162655006) has the molecular formula C49H57FN8O9 and a molecular weight of 921.04 g/mol. Its IUPAC name is N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
PubChem CID162655006
Molecular FormulaC49H57FN8O9
Molecular Weight921.04 g/mol
Exact Mass920.42
IUPAC NameN-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C49H57FN8O9/c50-37-19-18-32(31-39-33-12-9-10-13-34(33)45(62)55-54-39)30-36(37)47(64)57-26-24-56(25-27-57)43(61)17-8-6-4-2-1-3-5-7-16-41(59)52-23-29-67-28-22-51-38-15-11-14-35-44(38)49(66)58(48(35)65)40-20-21-42(60)53-46(40)63/h9-15,18-19,30,40,51H,1-8,16-17,20-29,31H2,(H,52,59)(H,55,62)(H,53,60,63)
InChIKeyXBRQJGDNKCUJBA-UHFFFAOYSA-N
XLogP4.48
TPSA220.28 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.04
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (CID 162655006) is N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The InChIKey is XBRQJGDNKCUJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57FN8O9/c50-37-19-18-32(31-39-33-12-9-10-13-34(33)45(62)55-54-39)30-36(37)47(64)57-26-24-56(25-27-57)43(61)17-8-6-4-2-1-3-5-7-16-41(59)52-23-29-67-28-22-51-38-15-11-14-35-44(38)49(66)58(48(35)65)40-20-21-42(60)53-46(40)63/h9-15,18-19,30,40,51H,1-8,16-17,20-29,31H2,(H,52,59)(H,55,62)(H,53,60,63).
What are the key properties of N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide has a molecular weight of 921.04 g/mol, XLogP of 4.48, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide is sourced from PubChem (CID 162655006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).