4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide

C25H23N3O3 — CID 23252797

IUPAC4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide
SMILESCC(C)N1/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C25H23N3O3/c1-17(2)27-23(26-25(29)19-12-14-21(15-13-19)28(30)31)16-20-10-6-7-11-22(20)24(27)18-8-4-3-5-9-18/h3-15,17,24H,16H2,1-2H3/b26-23+
InChIKeyWYQLBTGINXAGPO-WNAAXNPUSA-N
MW413.48 g/mol
LogP5.19
Rot. Bonds4

About 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide

4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide (PubChem CID 23252797) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide.

Molecular Properties

Compound Name4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide
PubChem CID23252797
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide
SMILESCC(C)N1/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2C1c1ccccc1
InChIInChI=1S/C25H23N3O3/c1-17(2)27-23(26-25(29)19-12-14-21(15-13-19)28(30)31)16-20-10-6-7-11-22(20)24(27)18-8-4-3-5-9-18/h3-15,17,24H,16H2,1-2H3/b26-23+
InChIKeyWYQLBTGINXAGPO-WNAAXNPUSA-N
XLogP5.19
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;(4-nitrophenyl) 1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91228845
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
N-(2-chloro-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)-4-nitrobenzamide
CID 4089508
N-(3-methyl-1,3-thiazolidin-2-ylidene)-4-nitrobenzamide
CID 50878483
4-nitro-N-(2,3,5,6-tetrachloro-4-oxocyclohexa-2,5-dien-1-ylidene)benzamide
CID 2326278
(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)-(4-nitrophenyl)methanone
CID 121191873
(5S)-4-[hydroxy-(4-nitrophenyl)methylidene]-1,5-diphenylpyrrolidine-2,3-dione
CID 7394923
N-(3-methyl-1,3-benzothiazol-2-ylidene)-4-nitrobenzamide
CID 8696411
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
[(1S)-1-cyclopentylethyl] 4-nitrobenzoate
CID 163238968
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
4-[4-[hydroxy-(4-nitrophenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 4979093

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide?
The IUPAC name of 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide (CID 23252797) is 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide.
What is the SMILES notation for 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide?
The canonical SMILES for 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide is CC(C)N1/C(=N/C(=O)c2ccc([N+](=O)[O-])cc2)Cc2ccccc2C1c1ccccc1.
What is the InChIKey of 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide?
The InChIKey is WYQLBTGINXAGPO-WNAAXNPUSA-N. The full InChI is InChI=1S/C25H23N3O3/c1-17(2)27-23(26-25(29)19-12-14-21(15-13-19)28(30)31)16-20-10-6-7-11-22(20)24(27)18-8-4-3-5-9-18/h3-15,17,24H,16H2,1-2H3/b26-23+.
What are the key properties of 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide?
4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide has a molecular weight of 413.48 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1-phenyl-2-propan-2-yl-1,4-dihydroisoquinolin-3-ylidene)benzamide is sourced from PubChem (CID 23252797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).