2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one

C23H30N2O3 — CID 19363228

IUPAC2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccccc1N)CC2
InChIInChI=1S/C23H30N2O3/c1-3-4-7-16-28-22-20(27-2)11-10-18-13-15-25(23(26)21(18)22)14-12-17-8-5-6-9-19(17)24/h5-6,8-11H,3-4,7,12-16,24H2,1-2H3
InChIKeyNLIXLWMOLIJETA-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.09
Rot. Bonds9

About 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one

2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 19363228) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one
PubChem CID19363228
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccccc1N)CC2
InChIInChI=1S/C23H30N2O3/c1-3-4-7-16-28-22-20(27-2)11-10-18-13-15-25(23(26)21(18)22)14-12-17-8-5-6-9-19(17)24/h5-6,8-11H,3-4,7,12-16,24H2,1-2H3
InChIKeyNLIXLWMOLIJETA-UHFFFAOYSA-N
XLogP4.09
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363245
6,7-dimethoxy-2-propyl-3H-isoindol-1-one
CID 86014063
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
CID 19363480
2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
CID 19363240
2-benzyl-7-methoxy-8-phenyl-3,4-dihydroisoquinolin-1-one
CID 23344332
7-methoxy-1-methyl-8-pentoxyquinolin-2-one
CID 141025683
2-butoxy-1-(3-pyrrolidin-1-ylpropoxy)fluoren-9-one
CID 67570590
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
2-nonyl-3,4-dihydroisoquinolin-1-one
CID 104501189
1-[2-(2,6-dimethoxyphenoxy)ethyl]piperidin-4-one
CID 39379363
2-tetradecylaniline
CID 22218918
2-butoxy-1-(3-piperidin-1-ylpropoxy)fluoren-9-one
CID 67569634

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one (CID 19363228) is 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one is CCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccccc1N)CC2.
What is the InChIKey of 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is NLIXLWMOLIJETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-3-4-7-16-28-22-20(27-2)11-10-18-13-15-25(23(26)21(18)22)14-12-17-8-5-6-9-19(17)24/h5-6,8-11H,3-4,7,12-16,24H2,1-2H3.
What are the key properties of 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one?
2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 382.50 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19363228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).