2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione

C18H22N2O4 — CID 91580347

IUPAC2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione
SMILESCCCCCCCN1C(=O)c2cc3c(O)n(C)c(O)c3cc2C1=O
InChIInChI=1S/C18H22N2O4/c1-3-4-5-6-7-8-20-17(23)13-9-11-12(10-14(13)18(20)24)16(22)19(2)15(11)21/h9-10,21-22H,3-8H2,1-2H3
InChIKeyNUDZYFTWYSZZMI-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.16
Rot. Bonds6

About 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione

2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione (PubChem CID 91580347) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione.

Molecular Properties

Compound Name2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione
PubChem CID91580347
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione
SMILESCCCCCCCN1C(=O)c2cc3c(O)n(C)c(O)c3cc2C1=O
InChIInChI=1S/C18H22N2O4/c1-3-4-5-6-7-8-20-17(23)13-9-11-12(10-14(13)18(20)24)16(22)19(2)15(11)21/h9-10,21-22H,3-8H2,1-2H3
InChIKeyNUDZYFTWYSZZMI-UHFFFAOYSA-N
XLogP3.16
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
N'-benzoyl-2-tert-butyl-1,3-dioxoisoindole-5-carbohydrazide
CID 2227718
1,3-dihydroxy-N-oxo-2-(2-phenylethyl)isoindole-5-carboxamide
CID 135906529
2-tert-butyl-N'-[3-(2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-cyano-3-oxopropanoyl]-1,3-dioxo-5-isoindolinecarbohydrazide
CID 2977914
N-(benzimidazol-2-ylidene)-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135781180
5,7-dihydroxy-6H-pyrrolo[3,4-f]isoindole-1,3-dione
CID 57035693
N-(1,3-dihydro-2H-benzimidazol-2-ylidene)-2-(2-methoxyethyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxamide
CID 135655438
5-[1,1,1,3,3,3-Hexafluoro-2-(1-hydroxy-2-methylisoindol-5-yl)propan-2-yl]-2-methylisoindole-1,3-dione
CID 91498869
2-[6-(3-Ethenyl-2,5-dihydroxy-4-methylpyrrol-1-yl)-2,2,3,3,4,4,5,5-octafluorohexyl]isoindole-1,3-dione
CID 123411410
2-butyl-N-(2-fluorobenzoyl)imino-1,3-dihydroxyisoindole-5-carboxamide
CID 2667331

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione?
The IUPAC name of 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione (CID 91580347) is 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione.
What is the SMILES notation for 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione?
The canonical SMILES for 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione is CCCCCCCN1C(=O)c2cc3c(O)n(C)c(O)c3cc2C1=O.
What is the InChIKey of 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione?
The InChIKey is NUDZYFTWYSZZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-4-5-6-7-8-20-17(23)13-9-11-12(10-14(13)18(20)24)16(22)19(2)15(11)21/h9-10,21-22H,3-8H2,1-2H3.
What are the key properties of 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione?
2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione has a molecular weight of 330.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-5,7-dihydroxy-6-methylpyrrolo[3,4-f]isoindole-1,3-dione is sourced from PubChem (CID 91580347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).