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

C51H61FN8O8 — CID 162653292

IUPACN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-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)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C51H61FN8O8/c52-39-23-22-34(33-41-35-16-11-12-17-36(35)47(64)57-56-41)32-38(39)49(66)59-30-28-58(29-31-59)45(63)21-10-6-4-2-1-3-5-9-20-43(61)54-27-14-8-7-13-26-53-40-19-15-18-37-46(40)51(68)60(50(37)67)42-24-25-44(62)55-48(42)65/h11-12,15-19,22-23,32,42,53H,1-10,13-14,20-21,24-31,33H2,(H,54,61)(H,57,64)(H,55,62,65)
InChIKeyMWQDZCRKEUWJTB-UHFFFAOYSA-N
MW933.09 g/mol
LogP6.03
Rot. Bonds23

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

N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (PubChem CID 162653292) has the molecular formula C51H61FN8O8 and a molecular weight of 933.09 g/mol. Its IUPAC name is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide.

Molecular Properties

Compound NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide
PubChem CID162653292
Molecular FormulaC51H61FN8O8
Molecular Weight933.09 g/mol
Exact Mass932.46
IUPAC NameN-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-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)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C51H61FN8O8/c52-39-23-22-34(33-41-35-16-11-12-17-36(35)47(64)57-56-41)32-38(39)49(66)59-30-28-58(29-31-59)45(63)21-10-6-4-2-1-3-5-9-20-43(61)54-27-14-8-7-13-26-53-40-19-15-18-37-46(40)51(68)60(50(37)67)42-24-25-44(62)55-48(42)65/h11-12,15-19,22-23,32,42,53H,1-10,13-14,20-21,24-31,33H2,(H,54,61)(H,57,64)(H,55,62,65)
InChIKeyMWQDZCRKEUWJTB-UHFFFAOYSA-N
XLogP6.03
TPSA211.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.09
LogP ≤ 56.03
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The IUPAC name of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide (CID 162653292) is N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The canonical SMILES for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-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)NCCCCCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
The InChIKey is MWQDZCRKEUWJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H61FN8O8/c52-39-23-22-34(33-41-35-16-11-12-17-36(35)47(64)57-56-41)32-38(39)49(66)59-30-28-58(29-31-59)45(63)21-10-6-4-2-1-3-5-9-20-43(61)54-27-14-8-7-13-26-53-40-19-15-18-37-46(40)51(68)60(50(37)67)42-24-25-44(62)55-48(42)65/h11-12,15-19,22-23,32,42,53H,1-10,13-14,20-21,24-31,33H2,(H,54,61)(H,57,64)(H,55,62,65).
What are the key properties of N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide?
N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide has a molecular weight of 933.09 g/mol, XLogP of 6.03, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]-12-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-12-oxododecanamide is sourced from PubChem (CID 162653292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).