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

C28H25ClN4O3 — CID 155565723

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 Name: 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
• PubChem CID: 155565723
• Molecular Formula: C28H25ClN4O3
• Molecular Weight: 500.99 g/mol
• Exact Mass: 500.16
• IUPAC Name: 2-[3-[(7-chloroquinolin-4-yl)amino]propyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
• SMILES: O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCNc1ccnc2cc(Cl)ccc12
• InChI: 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)
• InChIKey: JZRYAJJAKCRHSA-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.99
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

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).