2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one

C22H25N3O2 — CID 2525142

IUPAC2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCN(C)CCC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-24(2)14-8-13-23-15-20-18-11-6-7-12-19(18)21(26)25(22(20)27)16-17-9-4-3-5-10-17/h3-7,9-12,15,27H,8,13-14,16H2,1-2H3/b23-15+
InChIKeyVDQDFBXBEWIICX-HZHRSRAPSA-N
MW363.46 g/mol
LogP3.13
Rot. Bonds7

About 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one

2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one (PubChem CID 2525142) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one
PubChem CID2525142
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one
SMILESCN(C)CCC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H25N3O2/c1-24(2)14-8-13-23-15-20-18-11-6-7-12-19(18)21(26)25(22(20)27)16-17-9-4-3-5-10-17/h3-7,9-12,15,27H,8,13-14,16H2,1-2H3/b23-15+
InChIKeyVDQDFBXBEWIICX-HZHRSRAPSA-N
XLogP3.13
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
The IUPAC name of 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one (CID 2525142) is 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one.
What is the SMILES notation for 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
The canonical SMILES for 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one is CN(C)CCC/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
The InChIKey is VDQDFBXBEWIICX-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-24(2)14-8-13-23-15-20-18-11-6-7-12-19(18)21(26)25(22(20)27)16-17-9-4-3-5-10-17/h3-7,9-12,15,27H,8,13-14,16H2,1-2H3/b23-15+.
What are the key properties of 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one?
2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one has a molecular weight of 363.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-(dimethylamino)propyliminomethyl]-3-hydroxyisoquinolin-1-one is sourced from PubChem (CID 2525142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).