N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

C22H17N3O7 — CID 108740668

IUPACN-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)c1c(C)oc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1C(N)=O
InChIInChI=1S/C22H17N3O7/c1-10(26)16-11(2)32-20(17(16)18(23)27)24-19(28)12-5-6-14-15(8-12)22(30)25(21(14)29)9-13-4-3-7-31-13/h3-8H,9H2,1-2H3,(H2,23,27)(H,24,28)
InChIKeyBWXDPTMGXIHDCY-UHFFFAOYSA-N
MW435.39 g/mol
LogP2.53
Rot. Bonds6

About N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide

N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108740668) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID108740668
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC NameN-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)c1c(C)oc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1C(N)=O
InChIInChI=1S/C22H17N3O7/c1-10(26)16-11(2)32-20(17(16)18(23)27)24-19(28)12-5-6-14-15(8-12)22(30)25(21(14)29)9-13-4-3-7-31-13/h3-8H,9H2,1-2H3,(H2,23,27)(H,24,28)
InChIKeyBWXDPTMGXIHDCY-UHFFFAOYSA-N
XLogP2.53
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 839536
N-(2,5-dimethylphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26909352
N-(3,5-dibromo-4-hydroxyphenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 17296237
N-(3,4-difluorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 26364452
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
2-(furan-2-ylmethyl)-1,3-dioxo-N-[3-(pyridine-4-carbonylamino)phenyl]isoindole-5-carboxamide
CID 55610660
N-(2,3-dichlorophenyl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide
CID 46797627
2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 39753467
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507
2-(furan-2-ylmethyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1,3-dioxoisoindole-5-carboxamide
CID 26066325
N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2,2-dimethyl-4-oxo-3H-chromene-6-carboxamide
CID 108740722
methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate
CID 43013635

Frequently Asked Questions

What is the IUPAC name of N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide (CID 108740668) is N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is CC(=O)c1c(C)oc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccco2)C3=O)c1C(N)=O.
What is the InChIKey of N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is BWXDPTMGXIHDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-10(26)16-11(2)32-20(17(16)18(23)27)24-19(28)12-5-6-14-15(8-12)22(30)25(21(14)29)9-13-4-3-7-31-13/h3-8H,9H2,1-2H3,(H2,23,27)(H,24,28).
What are the key properties of N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide?
N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 435.39 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetyl-3-carbamoyl-5-methylfuran-2-yl)-2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108740668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).