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

C30H29ClN4O2 — CID 155511826

IUPAC2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C30H29ClN4O2/c31-20-9-10-21-25(13-15-33-26(21)19-20)32-14-2-5-18-35-29(36)23-8-6-7-22-27(34-16-3-1-4-17-34)12-11-24(28(22)23)30(35)37/h6-13,15,19H,1-5,14,16-18H2,(H,32,33)
InChIKeyMJZAZYXVHJMGNG-UHFFFAOYSA-N
MW513.04 g/mol
LogP6.52
Rot. Bonds7

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

2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155511826) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155511826
Molecular FormulaC30H29ClN4O2
Molecular Weight513.04 g/mol
Exact Mass512.20
IUPAC Name2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C30H29ClN4O2/c31-20-9-10-21-25(13-15-33-26(21)19-20)32-14-2-5-18-35-29(36)23-8-6-7-22-27(34-16-3-1-4-17-34)12-11-24(28(22)23)30(35)37/h6-13,15,19H,1-5,14,16-18H2,(H,32,33)
InChIKeyMJZAZYXVHJMGNG-UHFFFAOYSA-N
XLogP6.52
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 56.52
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-[4-[(7-chloroquinolin-4-yl)amino]butyl]-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-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 155511826) is 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCCCC4)ccc(c23)C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is MJZAZYXVHJMGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN4O2/c31-20-9-10-21-25(13-15-33-26(21)19-20)32-14-2-5-18-35-29(36)23-8-6-7-22-27(34-16-3-1-4-17-34)12-11-24(28(22)23)30(35)37/h6-13,15,19H,1-5,14,16-18H2,(H,32,33).
What are the key properties of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 513.04 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155511826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).