(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

C23H28N2O6 — CID 1323097

IUPAC(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1OC
InChIInChI=1S/C23H28N2O6/c1-14-10-11-16(31-14)20(26)18-19(15-8-6-9-17(29-4)22(15)30-5)25(23(28)21(18)27)13-7-12-24(2)3/h6,8-11,19,27H,7,12-13H2,1-5H3/t19-/m0/s1
InChIKeyIDHYQLSDRASBOX-IBGZPJMESA-N
MW428.49 g/mol
LogP3.14
Rot. Bonds9

About (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one

(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 1323097) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID1323097
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Name(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1OC
InChIInChI=1S/C23H28N2O6/c1-14-10-11-16(31-14)20(26)18-19(15-8-6-9-17(29-4)22(15)30-5)25(23(28)21(18)27)13-7-12-24(2)3/h6,8-11,19,27H,7,12-13H2,1-5H3/t19-/m0/s1
InChIKeyIDHYQLSDRASBOX-IBGZPJMESA-N
XLogP3.14
TPSA92.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3754983
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 23881758
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 2918495
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917566
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 23959661
(2R)-1-[3-(diethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 1081116
2-(2,3-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 108580536
2-(2,3-dimethoxyphenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 18829038
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 75793481
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427342
2-[(2S)-2-(2,3-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7368335
(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7274659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one (CID 1323097) is (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCCN(C)C)c1OC.
What is the InChIKey of (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is IDHYQLSDRASBOX-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O6/c1-14-10-11-16(31-14)20(26)18-19(15-8-6-9-17(29-4)22(15)30-5)25(23(28)21(18)27)13-7-12-24(2)3/h6,8-11,19,27H,7,12-13H2,1-5H3/t19-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one?
(2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 428.49 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1323097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).