methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate

C22H23N3O4 — CID 9312398

IUPACmethyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
SMILESCOC(=O)CCCCC/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-29-20(26)12-3-2-7-13-23-15-18-16-9-4-5-10-17(16)21(27)25(22(18)28)19-11-6-8-14-24-19/h4-6,8-11,14-15,18H,2-3,7,12-13H2,1H3/b23-15+
InChIKeyYXWDJBBGJIWSBE-HZHRSRAPSA-N
MW393.44 g/mol
LogP3.16
Rot. Bonds8

About methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate

methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate (PubChem CID 9312398) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
PubChem CID9312398
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate
SMILESCOC(=O)CCCCC/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21
InChIInChI=1S/C22H23N3O4/c1-29-20(26)12-3-2-7-13-23-15-18-16-9-4-5-10-17(16)21(27)25(22(18)28)19-11-6-8-14-24-19/h4-6,8-11,14-15,18H,2-3,7,12-13H2,1H3/b23-15+
InChIKeyYXWDJBBGJIWSBE-HZHRSRAPSA-N
XLogP3.16
TPSA88.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]acetate
CID 7410774
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
(4S)-2-pyridin-2-yl-4-(2,2,2-trifluoroethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312556
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
(4S)-4-[2-(4-chlorophenyl)ethyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9312272
(4S)-4-[3-[[(2R)-oxolan-2-yl]methoxy]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821871
[4-[[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]methyl]phenyl]methyl-dimethylazanium
CID 8821820
2-pyridin-2-yl-4-[[(1S)-1-pyridin-4-ylethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312367
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 9311986
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate?
The IUPAC name of methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate (CID 9312398) is methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate.
What is the SMILES notation for methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate?
The canonical SMILES for methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate is COC(=O)CCCCC/N=C/C1C(=O)N(c2ccccn2)C(=O)c2ccccc21.
What is the InChIKey of methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate?
The InChIKey is YXWDJBBGJIWSBE-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-29-20(26)12-3-2-7-13-23-15-18-16-9-4-5-10-17(16)21(27)25(22(18)28)19-11-6-8-14-24-19/h4-6,8-11,14-15,18H,2-3,7,12-13H2,1H3/b23-15+.
What are the key properties of methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate?
methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate has a molecular weight of 393.44 g/mol, XLogP of 3.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1,3-dioxo-2-pyridin-2-yl-4H-isoquinolin-4-yl)methylideneamino]hexanoate is sourced from PubChem (CID 9312398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).