N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine

C22H26N4O — CID 44590110

IUPACN'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine
SMILESNCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ccccc12
InChIInChI=1S/C22H26N4O/c23-10-3-11-24-22-20-5-2-1-4-18(20)16-21(25-22)17-6-8-19(9-7-17)26-12-14-27-15-13-26/h1-2,4-9,16H,3,10-15,23H2,(H,24,25)
InChIKeyULMYQZNGMAVAOW-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.50
Rot. Bonds6

About N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine

N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine (PubChem CID 44590110) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine
PubChem CID44590110
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC NameN'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine
SMILESNCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ccccc12
InChIInChI=1S/C22H26N4O/c23-10-3-11-24-22-20-5-2-1-4-18(20)16-21(25-22)17-6-8-19(9-7-17)26-12-14-27-15-13-26/h1-2,4-9,16H,3,10-15,23H2,(H,24,25)
InChIKeyULMYQZNGMAVAOW-UHFFFAOYSA-N
XLogP3.50
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine 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 N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine?
The IUPAC name of N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine (CID 44590110) is N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine?
The canonical SMILES for N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine is NCCCNc1nc(-c2ccc(N3CCOCC3)cc2)cc2ccccc12.
What is the InChIKey of N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine?
The InChIKey is ULMYQZNGMAVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c23-10-3-11-24-22-20-5-2-1-4-18(20)16-21(25-22)17-6-8-19(9-7-17)26-12-14-27-15-13-26/h1-2,4-9,16H,3,10-15,23H2,(H,24,25).
What are the key properties of N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine?
N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine has a molecular weight of 362.48 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-morpholin-4-ylphenyl)isoquinolin-1-yl]propane-1,3-diamine is sourced from PubChem (CID 44590110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).