2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

C40H43FN8O7 — CID 169086093

IUPAC2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
SMILESCc1c(NC(=O)CN2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C40H43FN8O7/c1-23-30(20-27-26-19-24(41)10-11-28(26)45-37(27)53)43-21-31(23)44-34(51)22-47-15-17-48(18-16-47)35(52)9-4-2-3-5-14-42-29-8-6-7-25-36(29)40(56)49(39(25)55)32-12-13-33(50)46-38(32)54/h6-8,10-11,19-21,32,42-43H,2-5,9,12-18,22H2,1H3,(H,44,51)(H,45,53)(H,46,50,54)/b27-20-
InChIKeyLMLKSWYELFHMIO-OOAXWGSJSA-N
MW766.83 g/mol
LogP3.50
Rot. Bonds13

About 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide

2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (PubChem CID 169086093) has the molecular formula C40H43FN8O7 and a molecular weight of 766.83 g/mol. Its IUPAC name is 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.

Molecular Properties

Compound Name2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
PubChem CID169086093
Molecular FormulaC40H43FN8O7
Molecular Weight766.83 g/mol
Exact Mass766.32
IUPAC Name2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide
SMILESCc1c(NC(=O)CN2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21
InChIInChI=1S/C40H43FN8O7/c1-23-30(20-27-26-19-24(41)10-11-28(26)45-37(27)53)43-21-31(23)44-34(51)22-47-15-17-48(18-16-47)35(52)9-4-2-3-5-14-42-29-8-6-7-25-36(29)40(56)49(39(25)55)32-12-13-33(50)46-38(32)54/h6-8,10-11,19-21,32,42-43H,2-5,9,12-18,22H2,1H3,(H,44,51)(H,45,53)(H,46,50,54)/b27-20-
InChIKeyLMLKSWYELFHMIO-OOAXWGSJSA-N
XLogP3.50
TPSA193.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.83
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The IUPAC name of 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide (CID 169086093) is 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide.
What is the SMILES notation for 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The canonical SMILES for 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is Cc1c(NC(=O)CN2CCN(C(=O)CCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)c[nH]c1/C=C1\C(=O)Nc2ccc(F)cc21.
What is the InChIKey of 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
The InChIKey is LMLKSWYELFHMIO-OOAXWGSJSA-N. The full InChI is InChI=1S/C40H43FN8O7/c1-23-30(20-27-26-19-24(41)10-11-28(26)45-37(27)53)43-21-31(23)44-34(51)22-47-15-17-48(18-16-47)35(52)9-4-2-3-5-14-42-29-8-6-7-25-36(29)40(56)49(39(25)55)32-12-13-33(50)46-38(32)54/h6-8,10-11,19-21,32,42-43H,2-5,9,12-18,22H2,1H3,(H,44,51)(H,45,53)(H,46,50,54)/b27-20-.
What are the key properties of 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide?
2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide has a molecular weight of 766.83 g/mol, XLogP of 3.50, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]heptanoyl]piperazin-1-yl]-N-[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]acetamide is sourced from PubChem (CID 169086093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).