N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide

C44H47FN8O8 — CID 162645636

IUPACN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide
SMILESO=C(CCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H47FN8O8/c45-32-16-15-27(26-34-28-9-6-7-10-29(28)40(57)50-49-34)25-31(32)42(59)52-23-21-51(22-24-52)38(56)14-5-3-1-2-4-13-36(54)47-20-19-46-33-12-8-11-30-39(33)44(61)53(43(30)60)35-17-18-37(55)48-41(35)58/h6-12,15-16,25,35,46H,1-5,13-14,17-24,26H2,(H,47,54)(H,50,57)(H,48,55,58)
InChIKeyGEIRPCMUYSFGHC-UHFFFAOYSA-N
MW834.91 g/mol
LogP3.30
Rot. Bonds16

About N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide

N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide (PubChem CID 162645636) has the molecular formula C44H47FN8O8 and a molecular weight of 834.91 g/mol. Its IUPAC name is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide.

Molecular Properties

Compound NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide
PubChem CID162645636
Molecular FormulaC44H47FN8O8
Molecular Weight834.91 g/mol
Exact Mass834.35
IUPAC NameN-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide
SMILESO=C(CCCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1)NCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C44H47FN8O8/c45-32-16-15-27(26-34-28-9-6-7-10-29(28)40(57)50-49-34)25-31(32)42(59)52-23-21-51(22-24-52)38(56)14-5-3-1-2-4-13-36(54)47-20-19-46-33-12-8-11-30-39(33)44(61)53(43(30)60)35-17-18-37(55)48-41(35)58/h6-12,15-16,25,35,46H,1-5,13-14,17-24,26H2,(H,47,54)(H,50,57)(H,48,55,58)
InChIKeyGEIRPCMUYSFGHC-UHFFFAOYSA-N
XLogP3.30
TPSA211.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500834.91
LogP ≤ 53.30
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]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide 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]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide?
The IUPAC name of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide (CID 162645636) is N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide.
What is the SMILES notation for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide?
The canonical SMILES for N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide is O=C(CCCCCCCC(=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]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide?
The InChIKey is GEIRPCMUYSFGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47FN8O8/c45-32-16-15-27(26-34-28-9-6-7-10-29(28)40(57)50-49-34)25-31(32)42(59)52-23-21-51(22-24-52)38(56)14-5-3-1-2-4-13-36(54)47-20-19-46-33-12-8-11-30-39(33)44(61)53(43(30)60)35-17-18-37(55)48-41(35)58/h6-12,15-16,25,35,46H,1-5,13-14,17-24,26H2,(H,47,54)(H,50,57)(H,48,55,58).
What are the key properties of N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide?
N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide has a molecular weight of 834.91 g/mol, XLogP of 3.30, 16 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]-9-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-9-oxononanamide is sourced from PubChem (CID 162645636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).