2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one

C17H16N2O2 — CID 82151488

IUPAC2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(Cc3ccc(N)cc3)ccc2c1
InChIInChI=1S/C17H16N2O2/c1-21-15-6-7-16-13(10-15)8-9-19(17(16)20)11-12-2-4-14(18)5-3-12/h2-10H,11,18H2,1H3
InChIKeyNVDGMPNYBDDREA-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.64
Rot. Bonds3

About 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one

2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one (PubChem CID 82151488) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
PubChem CID82151488
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Name2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(Cc3ccc(N)cc3)ccc2c1
InChIInChI=1S/C17H16N2O2/c1-21-15-6-7-16-13(10-15)8-9-19(17(16)20)11-12-2-4-14(18)5-3-12/h2-10H,11,18H2,1H3
InChIKeyNVDGMPNYBDDREA-UHFFFAOYSA-N
XLogP2.64
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
2-[(4-aminophenyl)methyl]-6-propan-2-yloxyisoquinolin-1-one
CID 94758170
3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151790
1-[(4-methoxyphenyl)methyl]indol-7-amine
CID 114935856
6-methoxy-2-(2-piperidin-2-ylethyl)isoquinolin-1-one
CID 82151396
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
tert-butyl 4-[[7-chloro-2-[(4-methoxyphenyl)methyl]-1-oxoisoquinolin-6-yl]amino]piperidine-1-carboxylate;ethane
CID 143705406
6-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[(3-methoxyphenyl)methyl]isoquinolin-1-one
CID 164572465
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914
4-[(5-methoxy-2-methylindol-1-yl)methyl]aniline
CID 19779449
2-bromo-5-[(5-methoxyindol-1-yl)methyl]aniline
CID 115557310
2-[(3-methoxyphenyl)methyl]-6-(5-methyl-1H-pyrazol-4-yl)isoquinolin-1-one
CID 164572220

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one?
The IUPAC name of 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one (CID 82151488) is 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one is COc1ccc2c(=O)n(Cc3ccc(N)cc3)ccc2c1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one?
The InChIKey is NVDGMPNYBDDREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-21-15-6-7-16-13(10-15)8-9-19(17(16)20)11-12-2-4-14(18)5-3-12/h2-10H,11,18H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one?
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one has a molecular weight of 280.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one is sourced from PubChem (CID 82151488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).