4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile

C25H24N4O — CID 56593674

IUPAC4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
InChIInChI=1S/C25H24N4O/c26-17-20-6-4-19(5-7-20)15-21-8-9-23-24(10-13-29-25(23)16-21)28-12-2-11-27-18-22-3-1-14-30-22/h1,3-10,13-14,16,27H,2,11-12,15,18H2,(H,28,29)
InChIKeyGQXKDQROILIXHZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.88
Rot. Bonds9

About 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile

4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile (PubChem CID 56593674) has the molecular formula C25H24N4O and a molecular weight of 396.49 g/mol. Its IUPAC name is 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile
PubChem CID56593674
Molecular FormulaC25H24N4O
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1
InChIInChI=1S/C25H24N4O/c26-17-20-6-4-19(5-7-20)15-21-8-9-23-24(10-13-29-25(23)16-21)28-12-2-11-27-18-22-3-1-14-30-22/h1,3-10,13-14,16,27H,2,11-12,15,18H2,(H,28,29)
InChIKeyGQXKDQROILIXHZ-UHFFFAOYSA-N
XLogP4.88
TPSA73.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile (CID 56593674) is 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile is N#Cc1ccc(Cc2ccc3c(NCCCNCc4ccco4)ccnc3c2)cc1.
What is the InChIKey of 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile?
The InChIKey is GQXKDQROILIXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O/c26-17-20-6-4-19(5-7-20)15-21-8-9-23-24(10-13-29-25(23)16-21)28-12-2-11-27-18-22-3-1-14-30-22/h1,3-10,13-14,16,27H,2,11-12,15,18H2,(H,28,29).
What are the key properties of 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile?
4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile has a molecular weight of 396.49 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(furan-2-ylmethylamino)propylamino]quinolin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 56593674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).