2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

C28H25ClN4O3 — CID 155565723

IUPAC2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H25ClN4O3/c29-18-5-6-19-23(9-11-31-24(19)17-18)30-10-2-12-33-27(34)21-4-1-3-20-25(32-13-15-36-16-14-32)8-7-22(26(20)21)28(33)35/h1,3-9,11,17H,2,10,12-16H2,(H,30,31)
InChIKeyJZRYAJJAKCRHSA-UHFFFAOYSA-N
MW500.99 g/mol
LogP4.98
Rot. Bonds6

About 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione

2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155565723) has the molecular formula C28H25ClN4O3 and a molecular weight of 500.99 g/mol. Its IUPAC name is 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155565723
Molecular FormulaC28H25ClN4O3
Molecular Weight500.99 g/mol
Exact Mass500.16
IUPAC Name2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H25ClN4O3/c29-18-5-6-19-23(9-11-31-24(19)17-18)30-10-2-12-33-27(34)21-4-1-3-20-25(32-13-15-36-16-14-32)8-7-22(26(20)21)28(33)35/h1,3-9,11,17H,2,10,12-16H2,(H,30,31)
InChIKeyJZRYAJJAKCRHSA-UHFFFAOYSA-N
XLogP4.98
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.99
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione 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 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 155565723) is 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is JZRYAJJAKCRHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O3/c29-18-5-6-19-23(9-11-31-24(19)17-18)30-10-2-12-33-27(34)21-4-1-3-20-25(32-13-15-36-16-14-32)8-7-22(26(20)21)28(33)35/h1,3-9,11,17H,2,10,12-16H2,(H,30,31).
What are the key properties of 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 500.99 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155565723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).