4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C25H26BrClN4O4 — CID 5328932

IUPAC4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Br)cc1Cl
InChIInChI=1S/C25H26BrClN4O4/c1-32-22-13-21(18(26)11-19(22)27)30-25-16(14-28)15-29-20-12-24(23(33-2)10-17(20)25)35-7-3-4-31-5-8-34-9-6-31/h10-13,15H,3-9H2,1-2H3,(H,29,30)
InChIKeyRDTFOUQPUVOZQZ-UHFFFAOYSA-N
MW561.86 g/mol
LogP5.38
Rot. Bonds9

About 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 5328932) has the molecular formula C25H26BrClN4O4 and a molecular weight of 561.86 g/mol. Its IUPAC name is 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID5328932
Molecular FormulaC25H26BrClN4O4
Molecular Weight561.86 g/mol
Exact Mass560.08
IUPAC Name4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Br)cc1Cl
InChIInChI=1S/C25H26BrClN4O4/c1-32-22-13-21(18(26)11-19(22)27)30-25-16(14-28)15-29-20-12-24(23(33-2)10-17(20)25)35-7-3-4-31-5-8-34-9-6-31/h10-13,15H,3-9H2,1-2H3,(H,29,30)
InChIKeyRDTFOUQPUVOZQZ-UHFFFAOYSA-N
XLogP5.38
TPSA88.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 5328932) is 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCOCC4)c(OC)cc23)c(Br)cc1Cl.
What is the InChIKey of 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is RDTFOUQPUVOZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClN4O4/c1-32-22-13-21(18(26)11-19(22)27)30-25-16(14-28)15-29-20-12-24(23(33-2)10-17(20)25)35-7-3-4-31-5-8-34-9-6-31/h10-13,15H,3-9H2,1-2H3,(H,29,30).
What are the key properties of 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 561.86 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-chloro-5-methoxyanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 5328932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).