4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

C31H28N4O2S — CID 23437837

IUPAC4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCC(O)CC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C31H28N4O2S/c32-16-25-17-33-30-15-23(24-14-28(38-20-24)18-35-10-7-27(36)8-11-35)3-6-29(30)31(25)34-26-4-1-21(2-5-26)13-22-9-12-37-19-22/h1-6,9,12,14-15,17,19-20,27,36H,7-8,10-11,13,18H2,(H,33,34)
InChIKeyBRXWLPGZTNCBNA-UHFFFAOYSA-N
MW520.66 g/mol
LogP6.72
Rot. Bonds7

About 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile

4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (PubChem CID 23437837) has the molecular formula C31H28N4O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
PubChem CID23437837
Molecular FormulaC31H28N4O2S
Molecular Weight520.66 g/mol
Exact Mass520.19
IUPAC Name4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile
SMILESN#Cc1cnc2cc(-c3csc(CN4CCC(O)CC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1
InChIInChI=1S/C31H28N4O2S/c32-16-25-17-33-30-15-23(24-14-28(38-20-24)18-35-10-7-27(36)8-11-35)3-6-29(30)31(25)34-26-4-1-21(2-5-26)13-22-9-12-37-19-22/h1-6,9,12,14-15,17,19-20,27,36H,7-8,10-11,13,18H2,(H,33,34)
InChIKeyBRXWLPGZTNCBNA-UHFFFAOYSA-N
XLogP6.72
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The IUPAC name of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile (CID 23437837) is 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is N#Cc1cnc2cc(-c3csc(CN4CCC(O)CC4)c3)ccc2c1Nc1ccc(Cc2ccoc2)cc1.
What is the InChIKey of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
The InChIKey is BRXWLPGZTNCBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S/c32-16-25-17-33-30-15-23(24-14-28(38-20-24)18-35-10-7-27(36)8-11-35)3-6-29(30)31(25)34-26-4-1-21(2-5-26)13-22-9-12-37-19-22/h1-6,9,12,14-15,17,19-20,27,36H,7-8,10-11,13,18H2,(H,33,34).
What are the key properties of 4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile?
4-[4-(furan-3-ylmethyl)anilino]-7-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile has a molecular weight of 520.66 g/mol, XLogP of 6.72, 7 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-[5-[(4-hydroxypiperidin-1-yl)methyl]thiophen-3-yl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).