N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

C23H28N2O4 — CID 40816335

IUPACN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
SMILESCCN1CCC[C@@H]1CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
InChIInChI=1S/C23H28N2O4/c1-5-25-8-6-7-16(25)12-24-22(26)10-19-14(3)18-9-17-13(2)15(4)28-20(17)11-21(18)29-23(19)27/h9,11,16H,5-8,10,12H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyPLLNIPSBWGCCRH-MRXNPFEDSA-N
MW396.49 g/mol
LogP3.61
Rot. Bonds5

About N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (PubChem CID 40816335) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.

Molecular Properties

Compound NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
PubChem CID40816335
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
SMILESCCN1CCC[C@@H]1CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O
InChIInChI=1S/C23H28N2O4/c1-5-25-8-6-7-16(25)12-24-22(26)10-19-14(3)18-9-17-13(2)15(4)28-20(17)11-21(18)29-23(19)27/h9,11,16H,5-8,10,12H2,1-4H3,(H,24,26)/t16-/m1/s1
InChIKeyPLLNIPSBWGCCRH-MRXNPFEDSA-N
XLogP3.61
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(oxolan-2-ylmethyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839490
2-(2,6-dichlorophenyl)-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 94003929
2-[4-(aminomethyl)phenyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
CID 63589407
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(3-hydroxyphenyl)acetamide
CID 61399758
3-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]benzoic acid
CID 71584136
2-(3,5-dimethylpyrazol-1-yl)-N-[[(2R)-1-ethylpiperidin-2-yl]methyl]acetamide
CID 51595414
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-oxo-1,5,6,7-tetrahydrocyclopenta[b]pyridine-3-carboxamide
CID 51054939
5-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methylbenzamide
CID 121356257
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-oxo-3-propan-2-ylphthalazin-1-yl)acetamide
CID 71708054
2,3-diethyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-5-hydroxy-6-methoxybenzamide
CID 52942307
N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide;methane
CID 159182126

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The IUPAC name of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (CID 40816335) is N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.
What is the SMILES notation for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The canonical SMILES for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is CCN1CCC[C@@H]1CNC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O.
What is the InChIKey of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The InChIKey is PLLNIPSBWGCCRH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-25-8-6-7-16(25)12-24-22(26)10-19-14(3)18-9-17-13(2)15(4)28-20(17)11-21(18)29-23(19)27/h9,11,16H,5-8,10,12H2,1-4H3,(H,24,26)/t16-/m1/s1.
What are the key properties of N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is sourced from PubChem (CID 40816335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).