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

C51H61FN8O10 — CID 162670499

IUPACN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C51H61FN8O10/c52-39-19-18-34(33-41-35-12-9-10-13-36(35)47(64)57-56-41)32-38(39)49(66)59-26-24-58(25-27-59)45(63)17-8-6-4-2-1-3-5-7-16-43(61)54-23-29-70-31-30-69-28-22-53-40-15-11-14-37-46(40)51(68)60(50(37)67)42-20-21-44(62)55-48(42)65/h9-15,18-19,32,42,53H,1-8,16-17,20-31,33H2,(H,54,61)(H,57,64)(H,55,62,65)
InChIKeyZSRMSRWPRDTNRK-UHFFFAOYSA-N
MW965.09 g/mol
LogP4.50
Rot. Bonds25

About N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (PubChem CID 162670499) has the molecular formula C51H61FN8O10 and a molecular weight of 965.09 g/mol. Its IUPAC name is N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
PubChem CID162670499
Molecular FormulaC51H61FN8O10
Molecular Weight965.09 g/mol
Exact Mass964.45
IUPAC NameN-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C51H61FN8O10/c52-39-19-18-34(33-41-35-12-9-10-13-36(35)47(64)57-56-41)32-38(39)49(66)59-26-24-58(25-27-59)45(63)17-8-6-4-2-1-3-5-7-16-43(61)54-23-29-70-31-30-69-28-22-53-40-15-11-14-37-46(40)51(68)60(50(37)67)42-20-21-44(62)55-48(42)65/h9-15,18-19,32,42,53H,1-8,16-17,20-31,33H2,(H,54,61)(H,57,64)(H,55,62,65)
InChIKeyZSRMSRWPRDTNRK-UHFFFAOYSA-N
XLogP4.50
TPSA229.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.09
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (CID 162670499) is N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The InChIKey is ZSRMSRWPRDTNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61FN8O10/c52-39-19-18-34(33-41-35-12-9-10-13-36(35)47(64)57-56-41)32-38(39)49(66)59-26-24-58(25-27-59)45(63)17-8-6-4-2-1-3-5-7-16-43(61)54-23-29-70-31-30-69-28-22-53-40-15-11-14-37-46(40)51(68)60(50(37)67)42-20-21-44(62)55-48(42)65/h9-15,18-19,32,42,53H,1-8,16-17,20-31,33H2,(H,54,61)(H,57,64)(H,55,62,65).
What are the key properties of N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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 965.09 g/mol, XLogP of 4.50, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]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 162670499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).