5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid

C20H20N2O8 — CID 102274603

IUPAC5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(=O)c2cc3c(=O)n(CCCCC(=O)O)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8/c23-15(24)5-1-3-7-21-17(27)11-9-13-14(10-12(11)18(21)28)20(30)22(19(13)29)8-4-2-6-16(25)26/h9-10H,1-8H2,(H,23,24)(H,25,26)
InChIKeyOPQLYJFSVYKKFW-UHFFFAOYSA-N
MW416.39 g/mol
LogP0.42
Rot. Bonds10

About 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid

5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid (PubChem CID 102274603) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
PubChem CID102274603
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Name5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
SMILESO=C(O)CCCCn1c(=O)c2cc3c(=O)n(CCCCC(=O)O)c(=O)c3cc2c1=O
InChIInChI=1S/C20H20N2O8/c23-15(24)5-1-3-7-21-17(27)11-9-13-14(10-12(11)18(21)28)20(30)22(19(13)29)8-4-2-6-16(25)26/h9-10H,1-8H2,(H,23,24)(H,25,26)
InChIKeyOPQLYJFSVYKKFW-UHFFFAOYSA-N
XLogP0.42
TPSA152.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54349223
6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone
CID 11404713
2,6-bis(5-isocyanatopentyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 101060676
oxiran-2-ylmethyl 4-[2-[4-(oxiran-2-ylmethoxy)-4-oxobutyl]-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]butanoate
CID 13429018
13-(2,5-dioxopyrrol-1-yl)tridecanoic acid
CID 71336496
3-[2-(2-carboxyethyl)-8-(4-chlorobenzoyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]propanoic acid
CID 17296675
7-(9-oxo-2-sulfoacridin-10-yl)heptanoic acid
CID 87872408
5-(3-cyano-6-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82147473
4-(3-cyano-4,6-dimethyl-2-oxo-1-pyridinyl)butanoic acid
CID 84616792
6-(12-ethyl-7,14-dioxoquinolino[2,3-b]acridin-5-yl)hexanoic acid
CID 67024047
6-(2-bromo-9-oxoacridin-10-yl)hexanoic acid
CID 10194105

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid (CID 102274603) is 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid is O=C(O)CCCCn1c(=O)c2cc3c(=O)n(CCCCC(=O)O)c(=O)c3cc2c1=O.
What is the InChIKey of 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid?
The InChIKey is OPQLYJFSVYKKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c23-15(24)5-1-3-7-21-17(27)11-9-13-14(10-12(11)18(21)28)20(30)22(19(13)29)8-4-2-6-16(25)26/h9-10H,1-8H2,(H,23,24)(H,25,26).
What are the key properties of 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid?
5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid has a molecular weight of 416.39 g/mol, XLogP of 0.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid is sourced from PubChem (CID 102274603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).