2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

C26H28N2O6 — CID 42924141

IUPAC2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)NCC3CCCO3)c(=O)oc2c1
InChIInChI=1S/C26H28N2O6/c1-16-19-10-9-17(32-2)14-23(19)34-26(31)20(16)11-12-24(29)28-22-8-4-3-7-21(22)25(30)27-15-18-6-5-13-33-18/h3-4,7-10,14,18H,5-6,11-13,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyKRIZJBRVFVETFS-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.59
Rot. Bonds8

About 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide

2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 42924141) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID42924141
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)NCC3CCCO3)c(=O)oc2c1
InChIInChI=1S/C26H28N2O6/c1-16-19-10-9-17(32-2)14-23(19)34-26(31)20(16)11-12-24(29)28-22-8-4-3-7-21(22)25(30)27-15-18-6-5-13-33-18/h3-4,7-10,14,18H,5-6,11-13,15H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyKRIZJBRVFVETFS-UHFFFAOYSA-N
XLogP3.59
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]anilino]butanoate
CID 7248308
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 125058359
N-cyclopropyl-3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzamide
CID 55462019
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 119455918
2-(3-cyclohexylpropanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 17321079
2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133235368
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
2-[3-(furan-2-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 43013881
N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenoxybutanoylamino)benzamide
CID 41145376
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[4-(2-methylpropyl)morpholin-2-yl]methyl]propanamide
CID 24642373

Frequently Asked Questions

What is the IUPAC name of 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide (CID 42924141) is 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is COc1ccc2c(C)c(CCC(=O)Nc3ccccc3C(=O)NCC3CCCO3)c(=O)oc2c1.
What is the InChIKey of 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is KRIZJBRVFVETFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-16-19-10-9-17(32-2)14-23(19)34-26(31)20(16)11-12-24(29)28-22-8-4-3-7-21(22)25(30)27-15-18-6-5-13-33-18/h3-4,7-10,14,18H,5-6,11-13,15H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide?
2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 464.52 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 42924141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).