4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

C29H30N4O4 — CID 10185285

IUPAC4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H30N4O4/c1-34-27-16-25-26(17-28(27)37-11-2-8-33-9-13-35-14-10-33)31-19-23(18-30)29(25)32-24-5-3-21(4-6-24)15-22-7-12-36-20-22/h3-7,12,16-17,19-20H,2,8-11,13-15H2,1H3,(H,31,32)
InChIKeyXZEXYZLBZDJFEC-UHFFFAOYSA-N
MW498.58 g/mol
LogP5.14
Rot. Bonds10

About 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (PubChem CID 10185285) has the molecular formula C29H30N4O4 and a molecular weight of 498.58 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
PubChem CID10185285
Molecular FormulaC29H30N4O4
Molecular Weight498.58 g/mol
Exact Mass498.23
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile
SMILESCOc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIInChI=1S/C29H30N4O4/c1-34-27-16-25-26(17-28(27)37-11-2-8-33-9-13-35-14-10-33)31-19-23(18-30)29(25)32-24-5-3-21(4-6-24)15-22-7-12-36-20-22/h3-7,12,16-17,19-20H,2,8-11,13-15H2,1H3,(H,31,32)
InChIKeyXZEXYZLBZDJFEC-UHFFFAOYSA-N
XLogP5.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 55.14
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-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile (CID 10185285) is 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is COc1cc2c(Nc3ccc(Cc4ccoc4)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
The InChIKey is XZEXYZLBZDJFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4/c1-34-27-16-25-26(17-28(27)37-11-2-8-33-9-13-35-14-10-33)31-19-23(18-30)29(25)32-24-5-3-21(4-6-24)15-22-7-12-36-20-22/h3-7,12,16-17,19-20H,2,8-11,13-15H2,1H3,(H,31,32).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile has a molecular weight of 498.58 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-6-methoxy-7-(3-morpholin-4-ylpropoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 10185285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).