6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one

C20H19N3O2 — CID 164572465

IUPAC6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
SMILES[H]/N=C/C(=C\N)c1ccc2c(=O)n(Cc3cccc(OC)c3)ccc2c1
InChIInChI=1S/C20H19N3O2/c1-25-18-4-2-3-14(9-18)13-23-8-7-16-10-15(17(11-21)12-22)5-6-19(16)20(23)24/h2-12,21H,13,22H2,1H3/b17-12+,21-11+
InChIKeyULARFKJUCJYEJV-NXXSYCRRSA-N
MW333.39 g/mol
LogP3.01
Rot. Bonds5

About 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one

6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one (PubChem CID 164572465) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one.

Molecular Properties

Compound Name6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
PubChem CID164572465
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
SMILES[H]/N=C/C(=C\N)c1ccc2c(=O)n(Cc3cccc(OC)c3)ccc2c1
InChIInChI=1S/C20H19N3O2/c1-25-18-4-2-3-14(9-18)13-23-8-7-16-10-15(17(11-21)12-22)5-6-19(16)20(23)24/h2-12,21H,13,22H2,1H3/b17-12+,21-11+
InChIKeyULARFKJUCJYEJV-NXXSYCRRSA-N
XLogP3.01
TPSA81.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one with MolForge

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Related Compounds

6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572220
1-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-ethoxyphenyl]-3-[(3-methoxyphenyl)methyl]imidazolidin-2-one
CID 144886983
N-imino-1-[(3-methoxyphenyl)methyl]indole-5-carboximidamide
CID 142223775
3-bromo-1-[(3-methoxyphenyl)methyl]pyridin-2-one
CID 114761033
3-[(6-chloro-1-oxoisoquinolin-2-yl)methyl]benzoic acid
CID 93225210
1-ethyl-3-[(3-methoxyphenyl)methyl]imidazol-2-one
CID 116624332
2-[(3,5-dimethoxyphenyl)methyl]-N-hydroxy-1-oxoisoquinoline-7-carboxamide
CID 87337589
1-[(3-methoxyphenyl)methyl]-7-methylindole
CID 123473530
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-N-[1-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]isoquinoline-3-carboxamide
CID 146207327
3-[(7-fluoro-6-methoxy-1-oxoisoquinolin-2-yl)methyl]-N,N-dimethylbenzamide
CID 138993680

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one?
The IUPAC name of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one (CID 164572465) is 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one.
What is the SMILES notation for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one?
The canonical SMILES for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one is [H]/N=C/C(=C\N)c1ccc2c(=O)n(Cc3cccc(OC)c3)ccc2c1.
What is the InChIKey of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one?
The InChIKey is ULARFKJUCJYEJV-NXXSYCRRSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-25-18-4-2-3-14(9-18)13-23-8-7-16-10-15(17(11-21)12-22)5-6-19(16)20(23)24/h2-12,21H,13,22H2,1H3/b17-12+,21-11+.
What are the key properties of 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one?
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one has a molecular weight of 333.39 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one is sourced from PubChem (CID 164572465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).