(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

C21H30N2O4 — CID 7306596

IUPAC(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C(C)C)C(C)C)c1
InChIInChI=1S/C21H30N2O4/c1-13(2)22(14(3)4)10-11-23-19(16-8-7-9-17(12-16)27-6)18(15(5)24)20(25)21(23)26/h7-9,12-14,19,25H,10-11H2,1-6H3/t19-/m0/s1
InChIKeyJRHTUXFRWLWMEZ-IBGZPJMESA-N
MW374.48 g/mol
LogP3.10
Rot. Bonds8

About (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one

(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (PubChem CID 7306596) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
PubChem CID7306596
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C(C)C)C(C)C)c1
InChIInChI=1S/C21H30N2O4/c1-13(2)22(14(3)4)10-11-23-19(16-8-7-9-17(12-16)27-6)18(15(5)24)20(25)21(23)26/h7-9,12-14,19,25H,10-11H2,1-6H3/t19-/m0/s1
InChIKeyJRHTUXFRWLWMEZ-IBGZPJMESA-N
XLogP3.10
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-acetyl-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 839047
3-[3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
CID 3140879
(2S)-3-acetyl-1-(2,2-dimethoxyethyl)-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 1092492
2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetic acid
CID 673040
3-[(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7106199
3-acetyl-4-hydroxy-1-[2-(2-hydroxyethylamino)ethyl]-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 3149595
methyl 2-[(2R)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]acetate
CID 787706
(2S)-3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 1255776
3-acetyl-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 568033
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108578388
(2R)-3-acetyl-4-hydroxy-1-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 780348
4-hydroxy-2-(3-methoxyphenyl)-3-(3-methylbutanoyl)-1-pentyl-2H-pyrrol-5-one
CID 108613971

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one (CID 7306596) is (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCN(C(C)C)C(C)C)c1.
What is the InChIKey of (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is JRHTUXFRWLWMEZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H30N2O4/c1-13(2)22(14(3)4)10-11-23-19(16-8-7-9-17(12-16)27-6)18(15(5)24)20(25)21(23)26/h7-9,12-14,19,25H,10-11H2,1-6H3/t19-/m0/s1.
What are the key properties of (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 374.48 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-1-[2-[di(propan-2-yl)amino]ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 7306596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).