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

C29H27ClN4O3 — CID 155560794

IUPAC2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H27ClN4O3/c30-19-6-7-20-24(10-12-32-25(20)18-19)31-11-1-2-13-34-28(35)22-5-3-4-21-26(33-14-16-37-17-15-33)9-8-23(27(21)22)29(34)36/h3-10,12,18H,1-2,11,13-17H2,(H,31,32)
InChIKeyQYAYWDAZAQASTO-UHFFFAOYSA-N
MW515.01 g/mol
LogP5.37
Rot. Bonds7

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

2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155560794) has the molecular formula C29H27ClN4O3 and a molecular weight of 515.01 g/mol. Its IUPAC name is 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155560794
Molecular FormulaC29H27ClN4O3
Molecular Weight515.01 g/mol
Exact Mass514.18
IUPAC Name2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H27ClN4O3/c30-19-6-7-20-24(10-12-32-25(20)18-19)31-11-1-2-13-34-28(35)22-5-3-4-21-26(33-14-16-37-17-15-33)9-8-23(27(21)22)29(34)36/h3-10,12,18H,1-2,11,13-17H2,(H,31,32)
InChIKeyQYAYWDAZAQASTO-UHFFFAOYSA-N
XLogP5.37
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.01
LogP ≤ 55.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 155560794) is 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is QYAYWDAZAQASTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN4O3/c30-19-6-7-20-24(10-12-32-25(20)18-19)31-11-1-2-13-34-28(35)22-5-3-4-21-26(33-14-16-37-17-15-33)9-8-23(27(21)22)29(34)36/h3-10,12,18H,1-2,11,13-17H2,(H,31,32).
What are the key properties of 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 515.01 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(7-chloroquinolin-4-yl)amino]butyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155560794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).