6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile

C28H20N4O2 — CID 121416243

IUPAC6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3cccc(CO)c3)cc2c1Nc1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C28H20N4O2/c29-16-22-17-31-27-9-4-21(20-3-1-2-19(14-20)18-33)15-26(27)28(22)32-23-5-7-24(8-6-23)34-25-10-12-30-13-11-25/h1-15,17,33H,18H2,(H,31,32)
InChIKeyDCFPPKUCUTUQRO-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.20
Rot. Bonds6

About 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile

6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile (PubChem CID 121416243) has the molecular formula C28H20N4O2 and a molecular weight of 444.49 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile
PubChem CID121416243
Molecular FormulaC28H20N4O2
Molecular Weight444.49 g/mol
Exact Mass444.16
IUPAC Name6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile
SMILESN#Cc1cnc2ccc(-c3cccc(CO)c3)cc2c1Nc1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C28H20N4O2/c29-16-22-17-31-27-9-4-21(20-3-1-2-19(14-20)18-33)15-26(27)28(22)32-23-5-7-24(8-6-23)34-25-10-12-30-13-11-25/h1-15,17,33H,18H2,(H,31,32)
InChIKeyDCFPPKUCUTUQRO-UHFFFAOYSA-N
XLogP6.20
TPSA91.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile?
The IUPAC name of 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile (CID 121416243) is 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile.
What is the SMILES notation for 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile?
The canonical SMILES for 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile is N#Cc1cnc2ccc(-c3cccc(CO)c3)cc2c1Nc1ccc(Oc2ccncc2)cc1.
What is the InChIKey of 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile?
The InChIKey is DCFPPKUCUTUQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O2/c29-16-22-17-31-27-9-4-21(20-3-1-2-19(14-20)18-33)15-26(27)28(22)32-23-5-7-24(8-6-23)34-25-10-12-30-13-11-25/h1-15,17,33H,18H2,(H,31,32).
What are the key properties of 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile?
6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile has a molecular weight of 444.49 g/mol, XLogP of 6.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)phenyl]-4-(4-pyridin-4-yloxyanilino)quinoline-3-carbonitrile is sourced from PubChem (CID 121416243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).