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

C32H33ClN4O2 — CID 155553736

IUPAC2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C32H33ClN4O2/c33-22-11-12-23-27(15-17-35-28(23)21-22)34-16-4-1-2-7-20-37-31(38)25-10-8-9-24-29(36-18-5-3-6-19-36)14-13-26(30(24)25)32(37)39/h8-15,17,21H,1-7,16,18-20H2,(H,34,35)
InChIKeyTYCCPTMILGOHQJ-UHFFFAOYSA-N
MW541.10 g/mol
LogP7.30
Rot. Bonds9

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

2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155553736) has the molecular formula C32H33ClN4O2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155553736
Molecular FormulaC32H33ClN4O2
Molecular Weight541.10 g/mol
Exact Mass540.23
IUPAC Name2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C32H33ClN4O2/c33-22-11-12-23-27(15-17-35-28(23)21-22)34-16-4-1-2-7-20-37-31(38)25-10-8-9-24-29(36-18-5-3-6-19-36)14-13-26(30(24)25)32(37)39/h8-15,17,21H,1-7,16,18-20H2,(H,34,35)
InChIKeyTYCCPTMILGOHQJ-UHFFFAOYSA-N
XLogP7.30
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.10
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-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-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 155553736) is 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is TYCCPTMILGOHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O2/c33-22-11-12-23-27(15-17-35-28(23)21-22)34-16-4-1-2-7-20-37-31(38)25-10-8-9-24-29(36-18-5-3-6-19-36)14-13-26(30(24)25)32(37)39/h8-15,17,21H,1-7,16,18-20H2,(H,34,35).
What are the key properties of 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 541.10 g/mol, XLogP of 7.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155553736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).