4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C31H32N4O3 — CID 11755998

IUPAC4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H32N4O3/c1-36-29-19-27-28(20-30(29)38-15-5-12-35-13-16-37-17-14-35)33-22-25(21-32)31(27)34-26-10-8-24(9-11-26)18-23-6-3-2-4-7-23/h2-4,6-11,19-20,22H,5,12-18H2,1H3,(H,33,34)
InChIKeyJBPBKOURPXLMAP-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.55
Rot. Bonds10

About 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 11755998) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID11755998
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C31H32N4O3/c1-36-29-19-27-28(20-30(29)38-15-5-12-35-13-16-37-17-14-35)33-22-25(21-32)31(27)34-26-10-8-24(9-11-26)18-23-6-3-2-4-7-23/h2-4,6-11,19-20,22H,5,12-18H2,1H3,(H,33,34)
InChIKeyJBPBKOURPXLMAP-UHFFFAOYSA-N
XLogP5.55
TPSA79.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 11755998) is 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Cc4ccccc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is JBPBKOURPXLMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O3/c1-36-29-19-27-28(20-30(29)38-15-5-12-35-13-16-37-17-14-35)33-22-25(21-32)31(27)34-26-10-8-24(9-11-26)18-23-6-3-2-4-7-23/h2-4,6-11,19-20,22H,5,12-18H2,1H3,(H,33,34).
What are the key properties of 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 508.62 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylanilino)-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 11755998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).