4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile

C30H26N4O2 — CID 23438007

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CNCCO)cc3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C30H26N4O2/c31-17-26-19-33-29-16-25(24-5-1-22(2-6-24)18-32-12-13-35)7-10-28(29)30(26)34-27-8-3-21(4-9-27)15-23-11-14-36-20-23/h1-11,14,16,19-20,32,35H,12-13,15,18H2,(H,33,34)
InChIKeyLUSCNZCWAIZHIY-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.78
Rot. Bonds9

About 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438007) has the molecular formula C30H26N4O2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
PubChem CID23438007
Molecular FormulaC30H26N4O2
Molecular Weight474.56 g/mol
Exact Mass474.21
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3ccc(CNCCO)cc3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C30H26N4O2/c31-17-26-19-33-29-16-25(24-5-1-22(2-6-24)18-32-12-13-35)7-10-28(29)30(26)34-27-8-3-21(4-9-27)15-23-11-14-36-20-23/h1-11,14,16,19-20,32,35H,12-13,15,18H2,(H,33,34)
InChIKeyLUSCNZCWAIZHIY-UHFFFAOYSA-N
XLogP5.78
TPSA94.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438007) is 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3ccc(CNCCO)cc3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is LUSCNZCWAIZHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O2/c31-17-26-19-33-29-16-25(24-5-1-22(2-6-24)18-32-12-13-35)7-10-28(29)30(26)34-27-8-3-21(4-9-27)15-23-11-14-36-20-23/h1-11,14,16,19-20,32,35H,12-13,15,18H2,(H,33,34).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 474.56 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[4-[(2-hydroxyethylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).