4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile

C28H32N4O2 — CID 137306934

IUPAC4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(O)c(-c2cc(-c3ccc(C#N)cc3)cc(NC3CC(C)(C)NC(C)(C)C3)n2)c1
InChIInChI=1S/C28H32N4O2/c1-27(2)15-21(16-28(3,4)32-27)30-26-13-20(19-8-6-18(17-29)7-9-19)12-24(31-26)23-14-22(34-5)10-11-25(23)33/h6-14,21,32-33H,15-16H2,1-5H3,(H,30,31)
InChIKeyIDLYSBNYPMFIAY-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.72
Rot. Bonds5

About 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile

4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile (PubChem CID 137306934) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile
PubChem CID137306934
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile
SMILESCOc1ccc(O)c(-c2cc(-c3ccc(C#N)cc3)cc(NC3CC(C)(C)NC(C)(C)C3)n2)c1
InChIInChI=1S/C28H32N4O2/c1-27(2)15-21(16-28(3,4)32-27)30-26-13-20(19-8-6-18(17-29)7-9-19)12-24(31-26)23-14-22(34-5)10-11-25(23)33/h6-14,21,32-33H,15-16H2,1-5H3,(H,30,31)
InChIKeyIDLYSBNYPMFIAY-UHFFFAOYSA-N
XLogP5.72
TPSA90.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile?
The IUPAC name of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile (CID 137306934) is 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile is COc1ccc(O)c(-c2cc(-c3ccc(C#N)cc3)cc(NC3CC(C)(C)NC(C)(C)C3)n2)c1.
What is the InChIKey of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile?
The InChIKey is IDLYSBNYPMFIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-27(2)15-21(16-28(3,4)32-27)30-26-13-20(19-8-6-18(17-29)7-9-19)12-24(31-26)23-14-22(34-5)10-11-25(23)33/h6-14,21,32-33H,15-16H2,1-5H3,(H,30,31).
What are the key properties of 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile?
4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile has a molecular weight of 456.59 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-hydroxy-5-methoxyphenyl)-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 137306934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).