(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one

C20H21N3O6 — CID 1316744

IUPAC(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/t17-/m0/s1
InChIKeyCZIHLEWLTAOQNV-KRWDZBQOSA-N
MW399.40 g/mol
LogP2.72
Rot. Bonds8

About (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one

(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (PubChem CID 1316744) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
PubChem CID1316744
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
SMILESCN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H21N3O6/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/t17-/m0/s1
InChIKeyCZIHLEWLTAOQNV-KRWDZBQOSA-N
XLogP2.72
TPSA117.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349143
(2R)-2-(3,4-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 1322015
(2R)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-pyridin-3-yl-2H-pyrrol-5-one
CID 1155449
1-[2-(dimethylamino)ethyl]-3-[(E)-3-(furan-2-yl)prop-2-enoyl]-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 18829313
1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 2918514
1-[3-(dimethylamino)propyl]-2-(3-ethoxy-4-propoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-2H-pyrrol-5-one
CID 3394448
1-[2-(diethylamino)ethyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(4-hydroxy-3-nitrophenyl)-2H-pyrrol-5-one
CID 108696014
(2R)-1-[3-(diethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-propoxyphenyl)-2H-pyrrol-5-one
CID 28798406
3-acetyl-4-hydroxy-1-(3-methoxypropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 43859765
(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(1,3-thiazol-2-yl)-2H-pyrrol-5-one
CID 97037417
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 2951544
3-(1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 3316718

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one (CID 1316744) is (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
The InChIKey is CZIHLEWLTAOQNV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-21(2)9-5-10-22-17(13-6-3-7-14(12-13)23(27)28)16(19(25)20(22)26)18(24)15-8-4-11-29-15/h3-4,6-8,11-12,17,25H,5,9-10H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one?
(2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one has a molecular weight of 399.40 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(dimethylamino)propyl]-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1316744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).