[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium

C25H25N4O2+ — CID 8821820

IUPAC[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(C/N=C/C2C(=O)N(c3ccccn3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O2/c1-28(2)17-19-12-10-18(11-13-19)15-26-16-22-20-7-3-4-8-21(20)24(30)29(25(22)31)23-9-5-6-14-27-23/h3-14,16,22H,15,17H2,1-2H3/p+1/b26-16+
InChIKeyDOLBBWGTMFHHLN-WGOQTCKBSA-O
MW413.50 g/mol
LogP2.27
Rot. Bonds6

About [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium

[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium (PubChem CID 8821820) has the molecular formula C25H25N4O2+ and a molecular weight of 413.50 g/mol. Its IUPAC name is [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
PubChem CID8821820
Molecular FormulaC25H25N4O2+
Molecular Weight413.50 g/mol
Exact Mass413.20
IUPAC Name[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
SMILESC[NH+](C)Cc1ccc(C/N=C/C2C(=O)N(c3ccccn3)C(=O)c3ccccc32)cc1
InChIInChI=1S/C25H24N4O2/c1-28(2)17-19-12-10-18(11-13-19)15-26-16-22-20-7-3-4-8-21(20)24(30)29(25(22)31)23-9-5-6-14-27-23/h3-14,16,22H,15,17H2,1-2H3/p+1/b26-16+
InChIKeyDOLBBWGTMFHHLN-WGOQTCKBSA-O
XLogP2.27
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4R)-4-(benzyliminomethyl)-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 7392601
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871

Frequently Asked Questions

What is the IUPAC name of [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium?
The IUPAC name of [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium (CID 8821820) is [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium.
What is the SMILES notation for [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium?
The canonical SMILES for [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium is C[NH+](C)Cc1ccc(C/N=C/C2C(=O)N(c3ccccn3)C(=O)c3ccccc32)cc1.
What is the InChIKey of [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium?
The InChIKey is DOLBBWGTMFHHLN-WGOQTCKBSA-O. The full InChI is InChI=1S/C25H24N4O2/c1-28(2)17-19-12-10-18(11-13-19)15-26-16-22-20-7-3-4-8-21(20)24(30)29(25(22)31)23-9-5-6-14-27-23/h3-14,16,22H,15,17H2,1-2H3/p+1/b26-16+.
What are the key properties of [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium?
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium has a molecular weight of 413.50 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium is sourced from PubChem (CID 8821820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).