4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile

C21H25N3O — CID 157025905

IUPAC4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile
SMILESCC(C)c1ccc(C(O)(c2ccnc(C#N)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C21H25N3O/c1-15(2)16-5-7-17(8-6-16)21(25,20(3)13-24(4)14-20)18-9-10-23-19(11-18)12-22/h5-11,15,25H,13-14H2,1-4H3
InChIKeyXASNERAPJPKAIO-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.26
Rot. Bonds4

About 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile

4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile (PubChem CID 157025905) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile
PubChem CID157025905
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile
SMILESCC(C)c1ccc(C(O)(c2ccnc(C#N)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C21H25N3O/c1-15(2)16-5-7-17(8-6-16)21(25,20(3)13-24(4)14-20)18-9-10-23-19(11-18)12-22/h5-11,15,25H,13-14H2,1-4H3
InChIKeyXASNERAPJPKAIO-UHFFFAOYSA-N
XLogP3.26
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile (CID 157025905) is 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile is CC(C)c1ccc(C(O)(c2ccnc(C#N)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile?
The InChIKey is XASNERAPJPKAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-15(2)16-5-7-17(8-6-16)21(25,20(3)13-24(4)14-20)18-9-10-23-19(11-18)12-22/h5-11,15,25H,13-14H2,1-4H3.
What are the key properties of 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile?
4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile has a molecular weight of 335.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 157025905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).