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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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).