3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione

C27H35N3O7 — CID 22562608

IUPAC3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione
SMILESCOCCOCC(=O)N1CCN(CCCCCC2=C(C)C(=O)N(c3ccc4c(c3)COC4=O)C2=O)CC1
InChIInChI=1S/C27H35N3O7/c1-19-22(26(33)30(25(19)32)21-7-8-23-20(16-21)17-37-27(23)34)6-4-3-5-9-28-10-12-29(13-11-28)24(31)18-36-15-14-35-2/h7-8,16H,3-6,9-15,17-18H2,1-2H3
InChIKeyPXRNVYRSDDWVTC-UHFFFAOYSA-N
MW513.59 g/mol
LogP1.91
Rot. Bonds12

About 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione

3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione (PubChem CID 22562608) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione
PubChem CID22562608
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Name3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione
SMILESCOCCOCC(=O)N1CCN(CCCCCC2=C(C)C(=O)N(c3ccc4c(c3)COC4=O)C2=O)CC1
InChIInChI=1S/C27H35N3O7/c1-19-22(26(33)30(25(19)32)21-7-8-23-20(16-21)17-37-27(23)34)6-4-3-5-9-28-10-12-29(13-11-28)24(31)18-36-15-14-35-2/h7-8,16H,3-6,9-15,17-18H2,1-2H3
InChIKeyPXRNVYRSDDWVTC-UHFFFAOYSA-N
XLogP1.91
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]hexyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione
CID 22562411
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-1-[7-(4-propanoylpiperazin-1-yl)heptyl]-2-sulfanylideneimidazolidin-4-one
CID 22562660
tert-butyl 4-[5-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]pentyl]piperazine-1-carboxylate
CID 22562510
5,5-dimethyl-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylidene-1-[8-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]octyl]imidazolidin-4-one
CID 22562862
S-ethyl 4-[8-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]octyl]piperazine-1-carbothioate
CID 22562941
O-ethyl 4-[3-[5,5-dimethyl-4-oxo-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-1-yl]propyl]piperazine-1-carbothioate
CID 91553499
4-[3-methyl-4-[5-[4-(3-methylbutanoyl)piperazin-1-yl]pentyl]-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22562821
5,5-dimethyl-1-[8-(4-methylsulfonylpiperazin-1-yl)octyl]-3-(1-oxo-3H-2-benzofuran-5-yl)-2-sulfanylideneimidazolidin-4-one
CID 22562719
4-[3-[6-[4-[2-(2-methoxyethoxy)ethylsulfonyl]piperazin-1-yl]hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10153320
4-[3-[6-(4-benzoylpiperazin-1-yl)hexyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 10289678
3-methyl-1-(4-methyl-1-oxo-2,3-benzoxazin-6-yl)-4-[6-(4-methylsulfonylpiperazin-1-yl)hexyl]pyrrole-2,5-dione
CID 22562953
4-[3-[5-[4-(2-chlorobenzoyl)piperazin-1-yl]pentyl]-4-methyl-2,5-dioxopyrrol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 22563163

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione (CID 22562608) is 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione is COCCOCC(=O)N1CCN(CCCCCC2=C(C)C(=O)N(c3ccc4c(c3)COC4=O)C2=O)CC1.
What is the InChIKey of 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?
The InChIKey is PXRNVYRSDDWVTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O7/c1-19-22(26(33)30(25(19)32)21-7-8-23-20(16-21)17-37-27(23)34)6-4-3-5-9-28-10-12-29(13-11-28)24(31)18-36-15-14-35-2/h7-8,16H,3-6,9-15,17-18H2,1-2H3.
What are the key properties of 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione?
3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione has a molecular weight of 513.59 g/mol, XLogP of 1.91, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4-methyl-1-(1-oxo-3H-2-benzofuran-5-yl)pyrrole-2,5-dione is sourced from PubChem (CID 22562608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).