2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one

C24H26ClN3O2 — CID 135570241

IUPAC2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCN1CCCC1C/N=C/c1c(O)n(-c2cccc(Cl)c2C)c(=O)c2ccccc12
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/h4-6,9-12,15,17,30H,3,7-8,13-14H2,1-2H3/b26-15+
InChIKeyVIFQCTXLKMXYDK-CVKSISIWSA-N
MW423.94 g/mol
LogP4.56
Rot. Bonds5

About 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one

2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 135570241) has the molecular formula C24H26ClN3O2 and a molecular weight of 423.94 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID135570241
Molecular FormulaC24H26ClN3O2
Molecular Weight423.94 g/mol
Exact Mass423.17
IUPAC Name2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCCN1CCCC1C/N=C/c1c(O)n(-c2cccc(Cl)c2C)c(=O)c2ccccc12
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/h4-6,9-12,15,17,30H,3,7-8,13-14H2,1-2H3/b26-15+
InChIKeyVIFQCTXLKMXYDK-CVKSISIWSA-N
XLogP4.56
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one (CID 135570241) is 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one is CCN1CCCC1C/N=C/c1c(O)n(-c2cccc(Cl)c2C)c(=O)c2ccccc12.
What is the InChIKey of 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is VIFQCTXLKMXYDK-CVKSISIWSA-N. 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/h4-6,9-12,15,17,30H,3,7-8,13-14H2,1-2H3/b26-15+.
What are the key properties of 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one?
2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 423.94 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenyl)-4-[(1-ethylpyrrolidin-2-yl)methyliminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 135570241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).