4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

C22H25N3O — CID 91600042

IUPAC4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1NCc2ccccc2C1/C=N/c1ccc(CCN2CCCC2)cc1
InChIInChI=1S/C22H25N3O/c26-22-21(20-6-2-1-5-18(20)15-24-22)16-23-19-9-7-17(8-10-19)11-14-25-12-3-4-13-25/h1-2,5-10,16,21H,3-4,11-15H2,(H,24,26)/b23-16+
InChIKeyMRHBRKIWDUYXOJ-XQNSMLJCSA-N
MW347.46 g/mol
LogP3.44
Rot. Bonds5

About 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one

4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (PubChem CID 91600042) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.

Molecular Properties

Compound Name4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
PubChem CID91600042
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC Name4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
SMILESO=C1NCc2ccccc2C1/C=N/c1ccc(CCN2CCCC2)cc1
InChIInChI=1S/C22H25N3O/c26-22-21(20-6-2-1-5-18(20)15-24-22)16-23-19-9-7-17(8-10-19)11-14-25-12-3-4-13-25/h1-2,5-10,16,21H,3-4,11-15H2,(H,24,26)/b23-16+
InChIKeyMRHBRKIWDUYXOJ-XQNSMLJCSA-N
XLogP3.44
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-N-[3-[2-oxo-3-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-1,3-dihydroindole-6-carbonyl]phenyl]pyrazole-3-carboxamide
CID 91093202
6-bromo-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 90710514
7-methyl-4-[(4-morpholin-4-ylphenyl)iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one
CID 90798473
1,3-oxazolidin-2-one;1-[2-(4-phenylphenyl)ethyl]pyrrolidine
CID 143800642
4-methyl-3-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91542363
1-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-1,3-dihydropyrrolo[3,2-f]quinolin-2-one
CID 90784526
1-[2-(azepan-1-yl)ethyl]-2,3-dihydro-1H-isoindole
CID 115105193
4-methyl-3-[[4-(4-piperidin-1-ylbutoxy)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 90702965
4-(2-pyrrolidin-1-ylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104880
3-[(4-aminophenyl)iminomethyl]-1,3-dihydroindol-2-one
CID 90740050
1-[2-(4-chlorophenyl)ethyl]pyrrolidine
CID 22364204
3-[[4-(4-methylpiperidin-1-yl)phenyl]iminomethyl]-1,3-dihydroindol-2-one
CID 91543672

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The IUPAC name of 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one (CID 91600042) is 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one.
What is the SMILES notation for 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The canonical SMILES for 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is O=C1NCc2ccccc2C1/C=N/c1ccc(CCN2CCCC2)cc1.
What is the InChIKey of 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
The InChIKey is MRHBRKIWDUYXOJ-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H25N3O/c26-22-21(20-6-2-1-5-18(20)15-24-22)16-23-19-9-7-17(8-10-19)11-14-25-12-3-4-13-25/h1-2,5-10,16,21H,3-4,11-15H2,(H,24,26)/b23-16+.
What are the key properties of 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one?
4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one has a molecular weight of 347.46 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2,4-dihydro-1H-isoquinolin-3-one is sourced from PubChem (CID 91600042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).