3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride

C22H26ClN3O2 — CID 22176297

IUPAC3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-14(2)13-25-19(12-23)20(15-7-5-4-6-8-15)18-11-16(21(26)24-3)9-10-17(18)22(25)27;/h4-11,14H,12-13,23H2,1-3H3,(H,24,26);1H
InChIKeyDWPAEEOHTNODKF-UHFFFAOYSA-N
MW399.92 g/mol
LogP3.56
Rot. Bonds5

About 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride

3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride (PubChem CID 22176297) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
PubChem CID22176297
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
SMILESCNC(=O)c1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.Cl
InChIInChI=1S/C22H25N3O2.ClH/c1-14(2)13-25-19(12-23)20(15-7-5-4-6-8-15)18-11-16(21(26)24-3)9-10-17(18)22(25)27;/h4-11,14H,12-13,23H2,1-3H3,(H,24,26);1H
InChIKeyDWPAEEOHTNODKF-UHFFFAOYSA-N
XLogP3.56
TPSA77.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride (CID 22176297) is 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride is CNC(=O)c1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.Cl.
What is the InChIKey of 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is DWPAEEOHTNODKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2.ClH/c1-14(2)13-25-19(12-23)20(15-7-5-4-6-8-15)18-11-16(21(26)24-3)9-10-17(18)22(25)27;/h4-11,14H,12-13,23H2,1-3H3,(H,24,26);1H.
What are the key properties of 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-methyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 22176297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).