2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione

C24H27ClN3O2+ — CID 9125785

IUPAC2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[C@@H]1C/N=C/C1C(=O)N(c2cccc(Cl)c2C)C(=O)c2ccccc21
InChIInChI=1S/C24H26ClN3O2/c1-3-27-13-7-8-17(27)14-26-15-20-18-9-4-5-10-19(18)23(29)28(24(20)30)22-12-6-11-21(25)16(22)2/h4-6,9-12,15,17,20H,3,7-8,13-14H2,1-2H3/p+1/b26-15+/t17-,20?/m1/s1
InChIKeyHBOSHHJSIKZHJK-NIFSQQAMSA-O
MW424.95 g/mol
LogP3.06
Rot. Bonds5

About 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione

2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione (PubChem CID 9125785) has the molecular formula C24H27ClN3O2+ and a molecular weight of 424.95 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
PubChem CID9125785
Molecular FormulaC24H27ClN3O2+
Molecular Weight424.95 g/mol
Exact Mass424.18
IUPAC Name2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
SMILESCC[NH+]1CCC[C@@H]1C/N=C/C1C(=O)N(c2cccc(Cl)c2C)C(=O)c2ccccc21
InChIInChI=1S/C24H26ClN3O2/c1-3-27-13-7-8-17(27)14-26-15-20-18-9-4-5-10-19(18)23(29)28(24(20)30)22-12-6-11-21(25)16(22)2/h4-6,9-12,15,17,20H,3,7-8,13-14H2,1-2H3/p+1/b26-15+/t17-,20?/m1/s1
InChIKeyHBOSHHJSIKZHJK-NIFSQQAMSA-O
XLogP3.06
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.95
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-2-(4-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057842
2-(2-chlorophenyl)-4-(2-methylpropyliminomethyl)-4H-isoquinoline-1,3-dione
CID 9312037
(4S)-2-(2,3-dichlorophenyl)-4-(2-hydroxyethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7057848
2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]ethyl-dimethylazanium
CID 9312174
(4R)-2-(2-chlorophenyl)-4-(pyridin-4-ylmethyliminomethyl)-4H-isoquinoline-1,3-dione
CID 7481654
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-methoxyphenyl)-4H-isoquinoline-1,3-dione
CID 7057845
2-(2,5-dimethylphenyl)-4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione
CID 7640380
(2R)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2-cyclopropylpropanenitrile
CID 9312477
(2S)-2-[[2-(2-chlorophenyl)-1,3-dioxo-4H-isoquinolin-4-yl]methylideneamino]-2,3-dimethylbutanenitrile
CID 9312571
4-[[(2S)-1-ethylpyrrolidin-2-yl]methyliminomethyl]-2-(2-nitrophenyl)-4H-isoquinoline-1,3-dione
CID 7698617
4-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyliminomethyl]-2-pyridin-2-yl-4H-isoquinoline-1,3-dione
CID 8821664
(4S)-4-(2-hydroxyethyliminomethyl)-2-(4-methylphenyl)-4H-isoquinoline-1,3-dione
CID 7640283

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione (CID 9125785) is 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione is CC[NH+]1CCC[C@@H]1C/N=C/C1C(=O)N(c2cccc(Cl)c2C)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
The InChIKey is HBOSHHJSIKZHJK-NIFSQQAMSA-O. The full InChI is InChI=1S/C24H26ClN3O2/c1-3-27-13-7-8-17(27)14-26-15-20-18-9-4-5-10-19(18)23(29)28(24(20)30)22-12-6-11-21(25)16(22)2/h4-6,9-12,15,17,20H,3,7-8,13-14H2,1-2H3/p+1/b26-15+/t17-,20?/m1/s1.
What are the key properties of 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione?
2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione has a molecular weight of 424.95 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-4-[[(2R)-1-ethylpyrrolidin-1-ium-2-yl]methyliminomethyl]-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 9125785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).