2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione

C29H28ClN3O2 — CID 155518548

IUPAC2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H28ClN3O2/c30-21-13-14-22-25(15-17-32-26(22)19-21)31-16-5-3-1-2-4-6-18-33-28(34)23-11-7-9-20-10-8-12-24(27(20)23)29(33)35/h7-15,17,19H,1-6,16,18H2,(H,31,32)
InChIKeyAAFOFNDUUANQHB-UHFFFAOYSA-N
MW486.02 g/mol
LogP7.09
Rot. Bonds10

About 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione

2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 155518548) has the molecular formula C29H28ClN3O2 and a molecular weight of 486.02 g/mol. Its IUPAC name is 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione
PubChem CID155518548
Molecular FormulaC29H28ClN3O2
Molecular Weight486.02 g/mol
Exact Mass485.19
IUPAC Name2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C29H28ClN3O2/c30-21-13-14-22-25(15-17-32-26(22)19-21)31-16-5-3-1-2-4-6-18-33-28(34)23-11-7-9-20-10-8-12-24(27(20)23)29(33)35/h7-15,17,19H,1-6,16,18H2,(H,31,32)
InChIKeyAAFOFNDUUANQHB-UHFFFAOYSA-N
XLogP7.09
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.02
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione (CID 155518548) is 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cccc(c23)C(=O)N1CCCCCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is AAFOFNDUUANQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O2/c30-21-13-14-22-25(15-17-32-26(22)19-21)31-16-5-3-1-2-4-6-18-33-28(34)23-11-7-9-20-10-8-12-24(27(20)23)29(33)35/h7-15,17,19H,1-6,16,18H2,(H,31,32).
What are the key properties of 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione?
2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 486.02 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(7-chloroquinolin-4-yl)amino]octyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155518548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).