2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione

C22H24N2O5 — CID 9312148

IUPAC2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOCCC/N=C/C1C(=O)N(c2ccc(OC)c(OC)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-27-12-6-11-23-14-18-16-7-4-5-8-17(16)21(25)24(22(18)26)15-9-10-19(28-2)20(13-15)29-3/h4-5,7-10,13-14,18H,6,11-12H2,1-3H3/b23-14+
InChIKeyGWOJOADQDNXGQQ-OEAKJJBVSA-N
MW396.44 g/mol
LogP3.08
Rot. Bonds8

About 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione

2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione (PubChem CID 9312148) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
PubChem CID9312148
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
SMILESCOCCC/N=C/C1C(=O)N(c2ccc(OC)c(OC)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H24N2O5/c1-27-12-6-11-23-14-18-16-7-4-5-8-17(16)21(25)24(22(18)26)15-9-10-19(28-2)20(13-15)29-3/h4-5,7-10,13-14,18H,6,11-12H2,1-3H3/b23-14+
InChIKeyGWOJOADQDNXGQQ-OEAKJJBVSA-N
XLogP3.08
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.08
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'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853
(4R)-4-[3-(cyclopropylmethoxy)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 8822029
2-(3,4-dimethoxyphenyl)-4-[[(1R)-1-(furan-2-yl)ethyl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 8821742
(4R)-4-[3-(tert-butylamino)propyliminomethyl]-2-(3,4-dimethylphenyl)-4H-isoquinoline-1,3-dione
CID 9312233
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
3-[[2-(3-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]propyl-dimethylazanium
CID 9312162
(4S)-2-(5-chloro-2-methoxyphenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7309651
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
(4R)-2-(3,4-dimethylphenyl)-4-[[(2S)-1-methoxypropan-2-yl]iminomethyl]-4H-isoquinoline-1,3-dione
CID 9312323
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
(4S)-2-(3,4-dimethylphenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312035

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione (CID 9312148) is 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione is COCCC/N=C/C1C(=O)N(c2ccc(OC)c(OC)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione?
The InChIKey is GWOJOADQDNXGQQ-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-12-6-11-23-14-18-16-7-4-5-8-17(16)21(25)24(22(18)26)15-9-10-19(28-2)20(13-15)29-3/h4-5,7-10,13-14,18H,6,11-12H2,1-3H3/b23-14+.
What are the key properties of 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione?
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione has a molecular weight of 396.44 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9312148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).