4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile

C35H35N5O2 — CID 23438088

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3cccc(CNCCCN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C35H35N5O2/c36-22-31-24-38-34-21-30(29-4-1-3-27(20-29)23-37-12-2-13-40-14-17-41-18-15-40)7-10-33(34)35(31)39-32-8-5-26(6-9-32)19-28-11-16-42-25-28/h1,3-11,16,20-21,24-25,37H,2,12-15,17-19,23H2,(H,38,39)
InChIKeyQALBIEQTAXFROA-UHFFFAOYSA-N
MW557.70 g/mol
LogP6.51
Rot. Bonds11

About 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438088) has the molecular formula C35H35N5O2 and a molecular weight of 557.70 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
PubChem CID23438088
Molecular FormulaC35H35N5O2
Molecular Weight557.70 g/mol
Exact Mass557.28
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3cccc(CNCCCN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C35H35N5O2/c36-22-31-24-38-34-21-30(29-4-1-3-27(20-29)23-37-12-2-13-40-14-17-41-18-15-40)7-10-33(34)35(31)39-32-8-5-26(6-9-32)19-28-11-16-42-25-28/h1,3-11,16,20-21,24-25,37H,2,12-15,17-19,23H2,(H,38,39)
InChIKeyQALBIEQTAXFROA-UHFFFAOYSA-N
XLogP6.51
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.70
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438088) is 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3cccc(CNCCCN4CCOCC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is QALBIEQTAXFROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N5O2/c36-22-31-24-38-34-21-30(29-4-1-3-27(20-29)23-37-12-2-13-40-14-17-41-18-15-40)7-10-33(34)35(31)39-32-8-5-26(6-9-32)19-28-11-16-42-25-28/h1,3-11,16,20-21,24-25,37H,2,12-15,17-19,23H2,(H,38,39).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 557.70 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).