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

C28H25ClN4O2 — CID 155526608

IUPAC2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H25ClN4O2/c29-18-7-8-19-23(11-12-30-24(19)17-18)31-13-16-33-27(34)21-6-4-5-20-25(32-14-2-1-3-15-32)10-9-22(26(20)21)28(33)35/h4-12,17H,1-3,13-16H2,(H,30,31)
InChIKeyGECMFDWRACCIMI-UHFFFAOYSA-N
MW484.99 g/mol
LogP5.74
Rot. Bonds5

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

2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155526608) has the molecular formula C28H25ClN4O2 and a molecular weight of 484.99 g/mol. Its IUPAC name is 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155526608
Molecular FormulaC28H25ClN4O2
Molecular Weight484.99 g/mol
Exact Mass484.17
IUPAC Name2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C28H25ClN4O2/c29-18-7-8-19-23(11-12-30-24(19)17-18)31-13-16-33-27(34)21-6-4-5-20-25(32-14-2-1-3-15-32)10-9-22(26(20)21)28(33)35/h4-12,17H,1-3,13-16H2,(H,30,31)
InChIKeyGECMFDWRACCIMI-UHFFFAOYSA-N
XLogP5.74
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.99
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-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-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 155526608) is 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is GECMFDWRACCIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN4O2/c29-18-7-8-19-23(11-12-30-24(19)17-18)31-13-16-33-27(34)21-6-4-5-20-25(32-14-2-1-3-15-32)10-9-22(26(20)21)28(33)35/h4-12,17H,1-3,13-16H2,(H,30,31).
What are the key properties of 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 484.99 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).