4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile

C34H27N5O — CID 23438145

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3cccc(CNCc4ccncc4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C34H27N5O/c35-19-30-22-38-33-18-29(28-3-1-2-26(17-28)21-37-20-25-10-13-36-14-11-25)6-9-32(33)34(30)39-31-7-4-24(5-8-31)16-27-12-15-40-23-27/h1-15,17-18,22-23,37H,16,20-21H2,(H,38,39)
InChIKeyQBELCSMDDFZHJH-UHFFFAOYSA-N
MW521.62 g/mol
LogP7.39
Rot. Bonds9

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

4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23438145) has the molecular formula C34H27N5O and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
PubChem CID23438145
Molecular FormulaC34H27N5O
Molecular Weight521.62 g/mol
Exact Mass521.22
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3cccc(CNCc4ccncc4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C34H27N5O/c35-19-30-22-38-33-18-29(28-3-1-2-26(17-28)21-37-20-25-10-13-36-14-11-25)6-9-32(33)34(30)39-31-7-4-24(5-8-31)16-27-12-15-40-23-27/h1-15,17-18,22-23,37H,16,20-21H2,(H,38,39)
InChIKeyQBELCSMDDFZHJH-UHFFFAOYSA-N
XLogP7.39
TPSA86.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 57.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile (CID 23438145) is 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3cccc(CNCc4ccncc4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is QBELCSMDDFZHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O/c35-19-30-22-38-33-18-29(28-3-1-2-26(17-28)21-37-20-25-10-13-36-14-11-25)6-9-32(33)34(30)39-31-7-4-24(5-8-31)16-27-12-15-40-23-27/h1-15,17-18,22-23,37H,16,20-21H2,(H,38,39).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 521.62 g/mol, XLogP of 7.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(furan-3-ylmethyl)anilino]-7-[3-[(pyridin-4-ylmethylamino)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23438145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).