5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

C20H16N4O5 — CID 2921676

IUPAC5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C20H16N4O5/c25-18-15(19(26)22-20(27)21-18)9-12-5-6-16(17(10-12)24(28)29)23-8-7-13-3-1-2-4-14(13)11-23/h1-6,9-10H,7-8,11H2,(H2,21,22,25,26,27)
InChIKeyQJEZKCQRCSJWFL-UHFFFAOYSA-N
MW392.37 g/mol
LogP1.91
Rot. Bonds3

About 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2921676) has the molecular formula C20H16N4O5 and a molecular weight of 392.37 g/mol. Its IUPAC name is 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2921676
Molecular FormulaC20H16N4O5
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)C(=Cc2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)C(=O)N1
InChIInChI=1S/C20H16N4O5/c25-18-15(19(26)22-20(27)21-18)9-12-5-6-16(17(10-12)24(28)29)23-8-7-13-3-1-2-4-14(13)11-23/h1-6,9-10H,7-8,11H2,(H2,21,22,25,26,27)
InChIKeyQJEZKCQRCSJWFL-UHFFFAOYSA-N
XLogP1.91
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-[[4-(Dimethylamino)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2840530
5-[4-(diisobutylamino)-3-nitrobenzylidene]-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 2883762
1-(4-(2-(3,4-Dihydroisoquinolin-2(1H)-yl)ethyl)phenyl)-3-(2-nitrophenyl)urea
CID 44565460
5-[4-(3,4-dihydroisoquinolin-2(1H)-yl)-3-nitrobenzylidene]-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 2921986
5-{[4-(4-Benzoylpiperazin-1-YL)-3-nitrophenyl]methylidene}-1,3-diazinane-2,4,6-trione
CID 2922136
5-[2-(4-Ethyl-piperazin-1-yl)-5-nitro-benzylidene]-pyrimidine-2,4,6-trione
CID 4886334
5-[2-(4-Acetyl-piperazin-1-yl)-5-nitro-benzylidene]-pyrimidine-2,4,6-trione
CID 4969765
5-(5-nitro-2-piperidin-1-ylbenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 11984914
3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-nitrophenyl)propanamide
CID 14762603
N-[3-amino-1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]-3-oxopropyl]benzamide
CID 24789196
5-{[4-(Dimethylamino)-3-nitrophenyl]methylidene}-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 3099761
(5Z)-1-Benzyl-5-{[4-(dimethylamino)-3-nitrophenyl]methylidene}-1,3-diazinane-2,4,6-trione
CID 5757786

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 2921676) is 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)C(=Cc2ccc(N3CCc4ccccc4C3)c([N+](=O)[O-])c2)C(=O)N1.
What is the InChIKey of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QJEZKCQRCSJWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O5/c25-18-15(19(26)22-20(27)21-18)9-12-5-6-16(17(10-12)24(28)29)23-8-7-13-3-1-2-4-14(13)11-23/h1-6,9-10H,7-8,11H2,(H2,21,22,25,26,27).
What are the key properties of 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 392.37 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-nitrophenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2921676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).