4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione

C24H28N3O3+ — CID 7057842

IUPAC4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-3-26-14-6-7-18(26)15-25-16-22-20-8-4-5-9-21(20)23(28)27(24(22)29)17-10-12-19(30-2)13-11-17/h4-5,8-13,16,18,22H,3,6-7,14-15H2,1-2H3/p+1/b25-16+/t18-,22?/m0/s1
InChIKeyVFSPHMWIESJKDB-WBQHAKRTSA-O
MW406.51 g/mol
LogP2.10
Rot. Bonds6

About 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione

4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione (PubChem CID 7057842) has the molecular formula C24H28N3O3+ and a molecular weight of 406.51 g/mol. Its IUPAC name is 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
PubChem CID7057842
Molecular FormulaC24H28N3O3+
Molecular Weight406.51 g/mol
Exact Mass406.21
IUPAC Name4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H27N3O3/c1-3-26-14-6-7-18(26)15-25-16-22-20-8-4-5-9-21(20)23(28)27(24(22)29)17-10-12-19(30-2)13-11-17/h4-5,8-13,16,18,22H,3,6-7,14-15H2,1-2H3/p+1/b25-16+/t18-,22?/m0/s1
InChIKeyVFSPHMWIESJKDB-WBQHAKRTSA-O
XLogP2.10
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 52.10
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'}

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Related Compounds

2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 9125785
2-(4-methoxyphenyl)-4-(3-methylbutyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7640403
(4S)-2-(4-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639680
(4R)-4-[[(3R)-1,1-dioxothiolan-3-yl]iminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7640336
2-[[(4R)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312168
(4R)-4-(benzyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 6981789
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283
methyl 4-[[(4S)-2-(4-ethoxyphenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]butanoate
CID 9312226
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057845
2-(3,4-dimethoxyphenyl)-4-(3-methoxypropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312148
(4S)-2-(3-methoxyphenyl)-4-(3-morpholin-4-ylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7639778
2-(3,4-dimethoxyphenyl)-4-[3-(dimethylamino)propyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7421853

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The IUPAC name of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione (CID 7057842) is 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The canonical SMILES for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione is CC[NH+]1CCC[C@H]1C/N=C/C1C(=O)N(c2ccc(OC)cc2)C(=O)c2ccccc21.
What is the InChIKey of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
The InChIKey is VFSPHMWIESJKDB-WBQHAKRTSA-O. The full InChI is InChI=1S/C24H27N3O3/c1-3-26-14-6-7-18(26)15-25-16-22-20-8-4-5-9-21(20)23(28)27(24(22)29)17-10-12-19(30-2)13-11-17/h4-5,8-13,16,18,22H,3,6-7,14-15H2,1-2H3/p+1/b25-16+/t18-,22?/m0/s1.
What are the key properties of 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione?
4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione has a molecular weight of 406.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 7057842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).