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

C18H15N3O4 — CID 7410774

IUPACmethyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
SMILESCOC(=O)C/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C18H15N3O4/c1-25-16(22)11-19-10-14-12-6-2-3-7-13(12)17(23)21(18(14)24)15-8-4-5-9-20-15/h2-10,14H,11H2,1H3/b19-10+
InChIKeyQCZSCOSPSHBJOG-VXLYETTFSA-N
MW337.34 g/mol
LogP1.60
Rot. Bonds4

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

methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate (PubChem CID 7410774) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
PubChem CID7410774
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC Namemethyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
SMILESCOC(=O)C/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C18H15N3O4/c1-25-16(22)11-19-10-14-12-6-2-3-7-13(12)17(23)21(18(14)24)15-8-4-5-9-20-15/h2-10,14H,11H2,1H3/b19-10+
InChIKeyQCZSCOSPSHBJOG-VXLYETTFSA-N
XLogP1.60
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
CID 9312398
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
1-[[(4S)-1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl]methylideneamino]cyclohexane-1-carbonitrile
CID 9312491
(4R)-2-(3,4-dimethylphenyl)-4-(pyridin-2-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312120
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate?
The IUPAC name of methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate (CID 7410774) is methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate.
What is the SMILES notation for methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate?
The canonical SMILES for methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate is COC(=O)C/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21.
What is the InChIKey of methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate?
The InChIKey is QCZSCOSPSHBJOG-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N3O4/c1-25-16(22)11-19-10-14-12-6-2-3-7-13(12)17(23)21(18(14)24)15-8-4-5-9-20-15/h2-10,14H,11H2,1H3/b19-10+.
What are the key properties of methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate?
methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate has a molecular weight of 337.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate is sourced from PubChem (CID 7410774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).