N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide

C22H20N2O6 — CID 7564441

IUPACN-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](NC(=O)c3cc4ccccc4oc3=O)CC2=O)cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-18-8-7-15(11-19(18)29-2)24-12-14(10-20(24)25)23-21(26)16-9-13-5-3-4-6-17(13)30-22(16)27/h3-9,11,14H,10,12H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyKAHAWJMBVIIXDV-AWEZNQCLSA-N
MW408.41 g/mol
LogP2.35
Rot. Bonds5

About N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide

N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide (PubChem CID 7564441) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
PubChem CID7564441
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC NameN-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
SMILESCOc1ccc(N2C[C@@H](NC(=O)c3cc4ccccc4oc3=O)CC2=O)cc1OC
InChIInChI=1S/C22H20N2O6/c1-28-18-8-7-15(11-19(18)29-2)24-12-14(10-20(24)25)23-21(26)16-9-13-5-3-4-6-17(13)30-22(16)27/h3-9,11,14H,10,12H2,1-2H3,(H,23,26)/t14-/m0/s1
InChIKeyKAHAWJMBVIIXDV-AWEZNQCLSA-N
XLogP2.35
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 52.35
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-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 7255754
2-oxo-N-(5-oxo-1-phenylpyrrolidin-3-yl)chromene-3-carboxamide
CID 16822106
N-[(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide
CID 7564205
5-chloro-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide
CID 7255711
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]furan-2-carboxamide
CID 7255751
N-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-2-methoxybenzamide
CID 16822138
N-[(3R)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-3,4-dimethylbenzamide
CID 7564250
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 43971351
4-bromo-N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 43971347
3-chloro-N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7564303
N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]-1-benzofuran-2-carboxamide
CID 7255005
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]morpholine-4-carboxamide
CID 7244367

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide (CID 7564441) is N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide is COc1ccc(N2C[C@@H](NC(=O)c3cc4ccccc4oc3=O)CC2=O)cc1OC.
What is the InChIKey of N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide?
The InChIKey is KAHAWJMBVIIXDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-28-18-8-7-15(11-19(18)29-2)24-12-14(10-20(24)25)23-21(26)16-9-13-5-3-4-6-17(13)30-22(16)27/h3-9,11,14H,10,12H2,1-2H3,(H,23,26)/t14-/m0/s1.
What are the key properties of N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide?
N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide has a molecular weight of 408.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 7564441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).