N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

C21H19N3O6 — CID 108762936

IUPACN-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3oc(C)c(C(C)=O)c3C#N)cc2C1=O
InChIInChI=1S/C21H19N3O6/c1-11(25)17-12(2)30-19(16(17)10-22)23-18(26)13-5-6-14-15(9-13)21(28)24(20(14)27)7-4-8-29-3/h5-6,9H,4,7-8H2,1-3H3,(H,23,26)
InChIKeyZMJCVEYJAXPGIF-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.55
Rot. Bonds7

About N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide

N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108762936) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108762936
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC NameN-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCOCCCN1C(=O)c2ccc(C(=O)Nc3oc(C)c(C(C)=O)c3C#N)cc2C1=O
InChIInChI=1S/C21H19N3O6/c1-11(25)17-12(2)30-19(16(17)10-22)23-18(26)13-5-6-14-15(9-13)21(28)24(20(14)27)7-4-8-29-3/h5-6,9H,4,7-8H2,1-3H3,(H,23,26)
InChIKeyZMJCVEYJAXPGIF-UHFFFAOYSA-N
XLogP2.55
TPSA129.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,6-dimethylphenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 3744208
2-(3-methoxypropyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108537943
methyl 5-[[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]amino]-4-cyano-2-methylfuran-3-carboxylate
CID 108733900
2-butyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-dioxoisoindole-5-carboxamide
CID 26177315
tert-butyl N-[2-[4-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]anilino]-2-oxoethyl]carbamate
CID 108916927
(4-cyanophenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 2687440
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108762777
2-(3-methoxypropyl)-N-[3-[(2-methylphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 4594385
N-[3-[(3-cyanophenyl)methoxy]phenyl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 39000943
2-(3-methoxypropyl)-N-[2-(2-methylpropanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 32974762
2-(3-methoxypropyl)-1,3-dioxo-N-[4-(pyridine-3-carbonylamino)phenyl]isoindole-5-carboxamide
CID 108925012
2-(3-methoxypropyl)-1,3-dioxo-N-(4-phenyl-1,3-thiazol-2-yl)isoindole-5-carboxamide
CID 17496752

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide (CID 108762936) is N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is COCCCN1C(=O)c2ccc(C(=O)Nc3oc(C)c(C(C)=O)c3C#N)cc2C1=O.
What is the InChIKey of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is ZMJCVEYJAXPGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c1-11(25)17-12(2)30-19(16(17)10-22)23-18(26)13-5-6-14-15(9-13)21(28)24(20(14)27)7-4-8-29-3/h5-6,9H,4,7-8H2,1-3H3,(H,23,26).
What are the key properties of N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide?
N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-cyano-5-methylfuran-2-yl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108762936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).