1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea

C21H21ClN4O2 — CID 10340730

IUPAC1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCOCC2)cc1)Nc1cccc2cnc(Cl)cc12
InChIInChI=1S/C21H21ClN4O2/c22-20-12-18-16(14-23-20)2-1-3-19(18)25-21(27)24-13-15-4-6-17(7-5-15)26-8-10-28-11-9-26/h1-7,12,14H,8-11,13H2,(H2,24,25,27)
InChIKeyCJELXBBEUQTCAT-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.05
Rot. Bonds4

About 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea

1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea (PubChem CID 10340730) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
PubChem CID10340730
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea
SMILESO=C(NCc1ccc(N2CCOCC2)cc1)Nc1cccc2cnc(Cl)cc12
InChIInChI=1S/C21H21ClN4O2/c22-20-12-18-16(14-23-20)2-1-3-19(18)25-21(27)24-13-15-4-6-17(7-5-15)26-8-10-28-11-9-26/h1-7,12,14H,8-11,13H2,(H2,24,25,27)
InChIKeyCJELXBBEUQTCAT-UHFFFAOYSA-N
XLogP4.05
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea 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 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea?
The IUPAC name of 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea (CID 10340730) is 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea.
What is the SMILES notation for 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea?
The canonical SMILES for 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea is O=C(NCc1ccc(N2CCOCC2)cc1)Nc1cccc2cnc(Cl)cc12.
What is the InChIKey of 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea?
The InChIKey is CJELXBBEUQTCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c22-20-12-18-16(14-23-20)2-1-3-19(18)25-21(27)24-13-15-4-6-17(7-5-15)26-8-10-28-11-9-26/h1-7,12,14H,8-11,13H2,(H2,24,25,27).
What are the key properties of 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea?
1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea has a molecular weight of 396.88 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloroisoquinolin-5-yl)-3-[(4-morpholin-4-ylphenyl)methyl]urea is sourced from PubChem (CID 10340730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).