(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

C27H28N2O5 — CID 1236593

IUPAC(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OCc3ccccc3)c2)o1
InChIInChI=1S/C27H28N2O5/c1-18-12-13-22(34-18)25(30)23-24(29(15-14-28(2)3)27(32)26(23)31)20-10-7-11-21(16-20)33-17-19-8-5-4-6-9-19/h4-13,16,24,31H,14-15,17H2,1-3H3/t24-/m0/s1
InChIKeyYMTGTTFPEPWUMC-DEOSSOPVSA-N
MW460.53 g/mol
LogP4.31
Rot. Bonds9

About (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one

(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 1236593) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
PubChem CID1236593
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OCc3ccccc3)c2)o1
InChIInChI=1S/C27H28N2O5/c1-18-12-13-22(34-18)25(30)23-24(29(15-14-28(2)3)27(32)26(23)31)20-10-7-11-21(16-20)33-17-19-8-5-4-6-9-19/h4-13,16,24,31H,14-15,17H2,1-3H3/t24-/m0/s1
InChIKeyYMTGTTFPEPWUMC-DEOSSOPVSA-N
XLogP4.31
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-[2-(dimethylamino)ethyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7274659
(2S)-1-benzyl-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 27304529
1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917566
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-phenylmethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427342
1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 3388746
2-(3-ethoxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3421860
(2R)-1-[3-(dibutylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 27305570
1-benzyl-4-hydroxy-2-[3-(3-methylbutoxy)phenyl]-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425459
2-[(2S)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7368264
2-(3-butoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 3421301
(2R)-1-[2-(dimethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxy-4-phenylmethoxyphenyl)-2H-pyrrol-5-one
CID 1296989
3-[(2R)-4-hydroxy-2-(3-methoxyphenyl)-3-(5-methylfuran-2-carbonyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7371734

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one (CID 1236593) is (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(OCc3ccccc3)c2)o1.
What is the InChIKey of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is YMTGTTFPEPWUMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-18-12-13-22(34-18)25(30)23-24(29(15-14-28(2)3)27(32)26(23)31)20-10-7-11-21(16-20)33-17-19-8-5-4-6-9-19/h4-13,16,24,31H,14-15,17H2,1-3H3/t24-/m0/s1.
What are the key properties of (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one?
(2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 460.53 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3-phenylmethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1236593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).