4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one

C21H25N3O4 — CID 3022196

IUPAC4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one
SMILESCC(COc1ccc(N)cc1)NCC(O)COc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H25N3O4/c1-14(12-27-17-8-6-15(22)7-9-17)23-10-16(25)13-28-20-11-24-21(26)19-5-3-2-4-18(19)20/h2-9,11,14,16,23,25H,10,12-13,22H2,1H3,(H,24,26)
InChIKeyYWNVPGWFPPUMNW-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.91
Rot. Bonds9

About 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one

4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one (PubChem CID 3022196) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one
PubChem CID3022196
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one
SMILESCC(COc1ccc(N)cc1)NCC(O)COc1c[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H25N3O4/c1-14(12-27-17-8-6-15(22)7-9-17)23-10-16(25)13-28-20-11-24-21(26)19-5-3-2-4-18(19)20/h2-9,11,14,16,23,25H,10,12-13,22H2,1H3,(H,24,26)
InChIKeyYWNVPGWFPPUMNW-UHFFFAOYSA-N
XLogP1.91
TPSA109.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one?
The IUPAC name of 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one (CID 3022196) is 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one.
What is the SMILES notation for 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one?
The canonical SMILES for 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one is CC(COc1ccc(N)cc1)NCC(O)COc1c[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one?
The InChIKey is YWNVPGWFPPUMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(12-27-17-8-6-15(22)7-9-17)23-10-16(25)13-28-20-11-24-21(26)19-5-3-2-4-18(19)20/h2-9,11,14,16,23,25H,10,12-13,22H2,1H3,(H,24,26).
What are the key properties of 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one?
4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one has a molecular weight of 383.45 g/mol, XLogP of 1.91, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(4-aminophenoxy)propan-2-ylamino]-2-hydroxypropoxy]-2H-isoquinolin-1-one is sourced from PubChem (CID 3022196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).