N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

C22H18N2O7 — CID 3600348

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C1CCC(=O)N1C1OC(=O)c3ccccc31)OCO2
InChIInChI=1S/C22H18N2O7/c1-11(25)14-8-17-18(30-10-29-17)9-15(14)23-20(27)16-6-7-19(26)24(16)21-12-4-2-3-5-13(12)22(28)31-21/h2-5,8-9,16,21H,6-7,10H2,1H3,(H,23,27)
InChIKeyQVOQUELJNHAFQI-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.42
Rot. Bonds4

About N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide (PubChem CID 3600348) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
PubChem CID3600348
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
SMILESCC(=O)c1cc2c(cc1NC(=O)C1CCC(=O)N1C1OC(=O)c3ccccc31)OCO2
InChIInChI=1S/C22H18N2O7/c1-11(25)14-8-17-18(30-10-29-17)9-15(14)23-20(27)16-6-7-19(26)24(16)21-12-4-2-3-5-13(12)22(28)31-21/h2-5,8-9,16,21H,6-7,10H2,1H3,(H,23,27)
InChIKeyQVOQUELJNHAFQI-UHFFFAOYSA-N
XLogP2.42
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 5159919
(2S)-N-(2,5-dimethylphenyl)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7084177
N-(4-acetylphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3775144
N-(2-fluorophenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3736228
(2S)-N-(3,5-dichlorophenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 6575602
(2S)-N-(3,4-difluorophenyl)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083768
N-(4-methoxyphenyl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 3830441
(2S)-N-(3,4-dimethoxyphenyl)-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083406
(2R)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxylate
CID 6953894
(2S)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1R)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7083516
(2R)-N-[(2R)-butan-2-yl]-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 907210
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
CID 5204075

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide (CID 3600348) is N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide is CC(=O)c1cc2c(cc1NC(=O)C1CCC(=O)N1C1OC(=O)c3ccccc31)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is QVOQUELJNHAFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O7/c1-11(25)14-8-17-18(30-10-29-17)9-15(14)23-20(27)16-6-7-19(26)24(16)21-12-4-2-3-5-13(12)22(28)31-21/h2-5,8-9,16,21H,6-7,10H2,1H3,(H,23,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 422.39 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 3600348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).