(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione

C26H21N3O4 — CID 177314921

IUPAC(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H21N3O4/c30-25-16-21(26(31)28(25)22-9-11-23(12-10-22)29(32)33)15-19-6-3-4-8-24(19)27-14-13-18-5-1-2-7-20(18)17-27/h1-12,15H,13-14,16-17H2/b21-15+
InChIKeyYMVZQYCVJWPBQC-RCCKNPSSSA-N
MW439.47 g/mol
LogP4.50
Rot. Bonds4

About (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione

(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (PubChem CID 177314921) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
PubChem CID177314921
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H21N3O4/c30-25-16-21(26(31)28(25)22-9-11-23(12-10-22)29(32)33)15-19-6-3-4-8-24(19)27-14-13-18-5-1-2-7-20(18)17-27/h1-12,15H,13-14,16-17H2/b21-15+
InChIKeyYMVZQYCVJWPBQC-RCCKNPSSSA-N
XLogP4.50
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3E)-1-(4-bromophenyl)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]pyrrolidine-2,5-dione
CID 177314907
(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-methylpyrrolidine-2,5-dione
CID 177314872
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methylphenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542726
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]piperidine-2,6-dione
CID 4526050
(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-nitrophenyl)pyrrolidine-2,5-dione
CID 7279287
10-(4-nitrophenyl)-9H-acridine
CID 12969132
1-cycloheptyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541519
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
3-(2,3-dihydroindol-1-yl)-1-(4-fluorophenyl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110542035
1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 66605218

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione (CID 177314921) is (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is O=C1C/C(=C\c2ccccc2N2CCc3ccccc3C2)C(=O)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
The InChIKey is YMVZQYCVJWPBQC-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H21N3O4/c30-25-16-21(26(31)28(25)22-9-11-23(12-10-22)29(32)33)15-19-6-3-4-8-24(19)27-14-13-18-5-1-2-7-20(18)17-27/h1-12,15H,13-14,16-17H2/b21-15+.
What are the key properties of (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione?
(3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione has a molecular weight of 439.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]methylidene]-1-(4-nitrophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 177314921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).