(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide

C21H26N2O5 — CID 171386833

IUPAC(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@H]3C(=O)N(C)C)c12
InChIInChI=1S/C21H26N2O5/c1-5-14-11-19(25)28-17-10-13(2)9-16(20(14)17)27-12-18(24)23-8-6-7-15(23)21(26)22(3)4/h9-11,15H,5-8,12H2,1-4H3/t15-/m0/s1
InChIKeySPQGYALURSPIDG-HNNXBMFYSA-N
MW386.45 g/mol
LogP2.12
Rot. Bonds5

About (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide

(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 171386833) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID171386833
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@H]3C(=O)N(C)C)c12
InChIInChI=1S/C21H26N2O5/c1-5-14-11-19(25)28-17-10-13(2)9-16(20(14)17)27-12-18(24)23-8-6-7-15(23)21(26)22(3)4/h9-11,15H,5-8,12H2,1-4H3/t15-/m0/s1
InChIKeySPQGYALURSPIDG-HNNXBMFYSA-N
XLogP2.12
TPSA80.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethoxy]-7-methylchromen-2-one
CID 171388251
5-[2-[3-(aminomethyl)piperidin-1-yl]-2-oxoethoxy]-4-ethyl-7-methylchromen-2-one;hydrochloride
CID 172896915
4-ethyl-5-[2-(3-hydroxyazetidin-1-yl)-2-oxoethoxy]-7-methylchromen-2-one
CID 171915504
4-ethyl-7-methyl-5-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethoxy]chromen-2-one
CID 171912684
(3aS,6aS)-5-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one
CID 171914201
N-[[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetamide
CID 99796950
(4aS,8aR)-6-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-4,4a,5,7,8,8a-hexahydropyrido[4,3-b][1,4]oxazin-3-one
CID 171908720
4-ethyl-7-methyl-5-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171387322
2-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 171907332
2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxyacetic acid
CID 662287
1-[2-(4-methoxyphenoxy)acetyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 134033114
2-[1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxypropanoyl]piperidin-4-yl]-N,N-dimethylacetamide
CID 172655896

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 171386833) is (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCc1cc(=O)oc2cc(C)cc(OCC(=O)N3CCC[C@H]3C(=O)N(C)C)c12.
What is the InChIKey of (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is SPQGYALURSPIDG-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-14-11-19(25)28-17-10-13(2)9-16(20(14)17)27-12-18(24)23-8-6-7-15(23)21(26)22(3)4/h9-11,15H,5-8,12H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide?
(2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 386.45 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4-ethyl-7-methyl-2-oxochromen-5-yl)oxyacetyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 171386833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).