4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one

C22H24N2O3 — CID 51940941

IUPAC4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one
SMILESCc1ccc2c(C)c(CCC(=O)N3CCC[C@@H]3c3ccc[nH]3)c(=O)oc2c1
InChIInChI=1S/C22H24N2O3/c1-14-7-8-16-15(2)17(22(26)27-20(16)13-14)9-10-21(25)24-12-4-6-19(24)18-5-3-11-23-18/h3,5,7-8,11,13,19,23H,4,6,9-10,12H2,1-2H3/t19-/m1/s1
InChIKeyVQJWEUBJVBMRPZ-LJQANCHMSA-N
MW364.45 g/mol
LogP4.03
Rot. Bonds4

About 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one

4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one (PubChem CID 51940941) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one.

Molecular Properties

Compound Name4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one
PubChem CID51940941
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one
SMILESCc1ccc2c(C)c(CCC(=O)N3CCC[C@@H]3c3ccc[nH]3)c(=O)oc2c1
InChIInChI=1S/C22H24N2O3/c1-14-7-8-16-15(2)17(22(26)27-20(16)13-14)9-10-21(25)24-12-4-6-19(24)18-5-3-11-23-18/h3,5,7-8,11,13,19,23H,4,6,9-10,12H2,1-2H3/t19-/m1/s1
InChIKeyVQJWEUBJVBMRPZ-LJQANCHMSA-N
XLogP4.03
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4,7-dimethylchromen-2-one
CID 27034310
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl] 3-(4,7-dimethyl-2-oxochromen-3-yl)propanoate
CID 166196756
3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 97006132
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 71939033
3-phenyl-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 47028466
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]pentan-1-one
CID 79203456
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]pyrrolidine-2-carboxamide
CID 39889964
1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butane-1,3-dione
CID 60951109
4-hydroxy-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]butan-1-one
CID 79203455
(2R)-1-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-2-carboxylic acid
CID 40653207
3-(3-aminophenyl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 80694740
3-(1,3-benzodioxol-5-yl)-1-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 95579179

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one?
The IUPAC name of 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one (CID 51940941) is 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one.
What is the SMILES notation for 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one?
The canonical SMILES for 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one is Cc1ccc2c(C)c(CCC(=O)N3CCC[C@@H]3c3ccc[nH]3)c(=O)oc2c1.
What is the InChIKey of 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one?
The InChIKey is VQJWEUBJVBMRPZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-14-7-8-16-15(2)17(22(26)27-20(16)13-14)9-10-21(25)24-12-4-6-19(24)18-5-3-11-23-18/h3,5,7-8,11,13,19,23H,4,6,9-10,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one?
4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one has a molecular weight of 364.45 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3-[3-oxo-3-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propyl]chromen-2-one is sourced from PubChem (CID 51940941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).