N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide

C22H18N2O6 — CID 16919217

IUPACN-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H18N2O6/c25-20-7-13(11-24(20)15-5-6-18-19(9-15)29-12-28-18)10-23-21(26)16-8-14-3-1-2-4-17(14)30-22(16)27/h1-6,8-9,13H,7,10-12H2,(H,23,26)
InChIKeyQJYDMZXULOIFNR-UHFFFAOYSA-N
MW406.39 g/mol
LogP2.30
Rot. Bonds4

About N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide

N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 16919217) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
PubChem CID16919217
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC NameN-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H18N2O6/c25-20-7-13(11-24(20)15-5-6-18-19(9-15)29-12-28-18)10-23-21(26)16-8-14-3-1-2-4-17(14)30-22(16)27/h1-6,8-9,13H,7,10-12H2,(H,23,26)
InChIKeyQJYDMZXULOIFNR-UHFFFAOYSA-N
XLogP2.30
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40897867
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
CID 7564205
N-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-fluorobenzamide
CID 40897873
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 40922613
1-[[(3S)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-tert-butylurea
CID 40913473
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-chlorobutanamide
CID 16919118
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(thiophen-2-ylmethyl)urea
CID 16920266
1-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(3-methylphenyl)urea
CID 40913484
1-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-3-(2-methoxyphenyl)urea
CID 16920244
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-4-(diethylsulfamoyl)benzamide
CID 16919210
N-[[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]naphthalene-2-sulfonamide
CID 40912417

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide (CID 16919217) is N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide is O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is QJYDMZXULOIFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-20-7-13(11-24(20)15-5-6-18-19(9-15)29-12-28-18)10-23-21(26)16-8-14-3-1-2-4-17(14)30-22(16)27/h1-6,8-9,13H,7,10-12H2,(H,23,26).
What are the key properties of N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide?
N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 406.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidin-3-yl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 16919217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).