(2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

C28H38N2O4 — CID 27305556

IUPAC(2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H38N2O4/c1-5-7-16-29(17-8-6-2)18-9-19-30-25(22-13-10-20(3)11-14-22)24(27(32)28(30)33)26(31)23-15-12-21(4)34-23/h10-15,25,32H,5-9,16-19H2,1-4H3/t25-/m0/s1
InChIKeyBQIWBCHBDFXRMA-VWLOTQADSA-N
MW466.62 g/mol
LogP5.77
Rot. Bonds13

About (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one

(2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (PubChem CID 27305556) has the molecular formula C28H38N2O4 and a molecular weight of 466.62 g/mol. Its IUPAC name is (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
PubChem CID27305556
Molecular FormulaC28H38N2O4
Molecular Weight466.62 g/mol
Exact Mass466.28
IUPAC Name(2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
SMILESCCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H38N2O4/c1-5-7-16-29(17-8-6-2)18-9-19-30-25(22-13-10-20(3)11-14-22)24(27(32)28(30)33)26(31)23-15-12-21(4)34-23/h10-15,25,32H,5-9,16-19H2,1-4H3/t25-/m0/s1
InChIKeyBQIWBCHBDFXRMA-VWLOTQADSA-N
XLogP5.77
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-(3-chlorophenyl)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 27305566
1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 3463392
(2R)-1-[3-(dibutylamino)propyl]-2-(3-ethoxyphenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 27305570
1-[3-(diethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 661564
(2S)-2-(4-butoxyphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7381804
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 3584441
(2R)-1-[3-(diethylamino)propyl]-2-(2-fluorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 1081116
4-hydroxy-2-(4-methoxyphenyl)-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 2917712
(2S)-2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 7182545
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 3754983
1-[2-(diethylamino)ethyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-prop-2-enoxyphenyl)-2H-pyrrol-5-one
CID 4005648
2-(4-tert-butylphenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3147634

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one (CID 27305556) is (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(C)cc1.
What is the InChIKey of (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
The InChIKey is BQIWBCHBDFXRMA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H38N2O4/c1-5-7-16-29(17-8-6-2)18-9-19-30-25(22-13-10-20(3)11-14-22)24(27(32)28(30)33)26(31)23-15-12-21(4)34-23/h10-15,25,32H,5-9,16-19H2,1-4H3/t25-/m0/s1.
What are the key properties of (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one?
(2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 466.62 g/mol, XLogP of 5.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(dibutylamino)propyl]-4-hydroxy-3-(5-methylfuran-2-carbonyl)-2-(4-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 27305556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).