N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

C39H43FN6O8 — CID 139444645

IUPACN-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O
InChIInChI=1S/C39H43FN6O8/c1-21-28(19-26-25-18-23(40)12-13-27(25)44-35(26)49)43-22(2)33(21)37(51)42-17-8-6-4-3-5-7-16-41-32(48)20-54-30-11-9-10-24-34(30)39(53)46(38(24)52)29-14-15-31(47)45-36(29)50/h9-13,18-19,29,38,43,52H,3-8,14-17,20H2,1-2H3,(H,41,48)(H,42,51)(H,44,49)(H,45,47,50)/b26-19-
InChIKeyXAUGLXOUJNEHNW-XHPQRKPJSA-N
MW742.81 g/mol
LogP3.78
Rot. Bonds15

About N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 139444645) has the molecular formula C39H43FN6O8 and a molecular weight of 742.81 g/mol. Its IUPAC name is N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID139444645
Molecular FormulaC39H43FN6O8
Molecular Weight742.81 g/mol
Exact Mass742.31
IUPAC NameN-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O
InChIInChI=1S/C39H43FN6O8/c1-21-28(19-26-25-18-23(40)12-13-27(25)44-35(26)49)43-22(2)33(21)37(51)42-17-8-6-4-3-5-7-16-41-32(48)20-54-30-11-9-10-24-34(30)39(53)46(38(24)52)29-14-15-31(47)45-36(29)50/h9-13,18-19,29,38,43,52H,3-8,14-17,20H2,1-2H3,(H,41,48)(H,42,51)(H,44,49)(H,45,47,50)/b26-19-
InChIKeyXAUGLXOUJNEHNW-XHPQRKPJSA-N
XLogP3.78
TPSA199.03 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.81
LogP ≤ 53.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide with MolForge

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Related Compounds

CID 169086100
CID 169086100
CID 177652203
CID 177652203
CID 177653959
CID 177653959
CID 134541390
CID 134541390
CID 134541392
CID 134541392
CID 134541613
CID 134541613
CID 134541615
CID 134541615
CID 134542302
CID 134542302
CID 153426435
CID 153426435
CID 154659238
CID 154659238
CID 154659243
CID 154659243
CID 154659264
CID 154659264

Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 139444645) is N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCCCCCCCNC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2O.
What is the InChIKey of N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is XAUGLXOUJNEHNW-XHPQRKPJSA-N. The full InChI is InChI=1S/C39H43FN6O8/c1-21-28(19-26-25-18-23(40)12-13-27(25)44-35(26)49)43-22(2)33(21)37(51)42-17-8-6-4-3-5-7-16-41-32(48)20-54-30-11-9-10-24-34(30)39(53)46(38(24)52)29-14-15-31(47)45-36(29)50/h9-13,18-19,29,38,43,52H,3-8,14-17,20H2,1-2H3,(H,41,48)(H,42,51)(H,44,49)(H,45,47,50)/b26-19-.
What are the key properties of N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide?
N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 742.81 g/mol, XLogP of 3.78, 15 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-4-yl]oxy]acetyl]amino]octyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 139444645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).