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

C31H31ClN4O3 — CID 155536030

IUPAC2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C31H31ClN4O3/c32-21-8-9-22-26(12-14-34-27(22)20-21)33-13-3-1-2-4-15-36-30(37)24-7-5-6-23-28(35-16-18-39-19-17-35)11-10-25(29(23)24)31(36)38/h5-12,14,20H,1-4,13,15-19H2,(H,33,34)
InChIKeySYUBXOGSDLZECG-UHFFFAOYSA-N
MW543.07 g/mol
LogP6.15
Rot. Bonds9

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

2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 155536030) has the molecular formula C31H31ClN4O3 and a molecular weight of 543.07 g/mol. Its IUPAC name is 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID155536030
Molecular FormulaC31H31ClN4O3
Molecular Weight543.07 g/mol
Exact Mass542.21
IUPAC Name2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12
InChIInChI=1S/C31H31ClN4O3/c32-21-8-9-22-26(12-14-34-27(22)20-21)33-13-3-1-2-4-15-36-30(37)24-7-5-6-23-28(35-16-18-39-19-17-35)11-10-25(29(23)24)31(36)38/h5-12,14,20H,1-4,13,15-19H2,(H,33,34)
InChIKeySYUBXOGSDLZECG-UHFFFAOYSA-N
XLogP6.15
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.07
LogP ≤ 56.15
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-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione (CID 155536030) is 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1CCCCCCNc1ccnc2cc(Cl)ccc12.
What is the InChIKey of 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is SYUBXOGSDLZECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O3/c32-21-8-9-22-26(12-14-34-27(22)20-21)33-13-3-1-2-4-15-36-30(37)24-7-5-6-23-28(35-16-18-39-19-17-35)11-10-25(29(23)24)31(36)38/h5-12,14,20H,1-4,13,15-19H2,(H,33,34).
What are the key properties of 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione?
2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 543.07 g/mol, XLogP of 6.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(7-chloroquinolin-4-yl)amino]hexyl]-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 155536030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).