4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol

C24H30N2O2 — CID 175382685

IUPAC4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
SMILESCC(C)c1ccc(C(O)(c2cncc(C#CCCO)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H30N2O2/c1-18(2)20-8-10-21(11-9-20)24(28,23(3)16-26(4)17-23)22-13-19(14-25-15-22)7-5-6-12-27/h8-11,13-15,18,27-28H,6,12,16-17H2,1-4H3
InChIKeyYJXUMRQJNNPKFZ-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.13
Rot. Bonds5

About 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol

4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol (PubChem CID 175382685) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
PubChem CID175382685
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
SMILESCC(C)c1ccc(C(O)(c2cncc(C#CCCO)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C24H30N2O2/c1-18(2)20-8-10-21(11-9-20)24(28,23(3)16-26(4)17-23)22-13-19(14-25-15-22)7-5-6-12-27/h8-11,13-15,18,27-28H,6,12,16-17H2,1-4H3
InChIKeyYJXUMRQJNNPKFZ-UHFFFAOYSA-N
XLogP3.13
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol with MolForge

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Related Compounds

(R)-(1,3-dimethylazetidin-3-yl)-(5-ethynyl-3-pyridinyl)-(4-propan-2-ylphenyl)methanol
CID 157026271
1-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-3-methylimidazolidin-2-one
CID 166525472
3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol
CID 175382570
3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1-(2-methyl-1,3-thiazol-4-yl)prop-2-yn-1-ol
CID 157026626
(2S)-4-[5-[(S)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-(6-methylpyrimidin-4-yl)but-3-yn-2-ol
CID 171854706
3-[4-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one
CID 168787854
(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 166525523
1-[(3S)-1-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]pyrrolidin-3-yl]ethanol
CID 175382622
[5-(cyclopentyloxymethyl)-3-pyridinyl]-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)methanol
CID 175382817
(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 175389210
2-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-2,2-difluoroethanol
CID 166525503
(R)-(1,3-dimethylazetidin-3-yl)-[5-(oxolan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026584

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol?
The IUPAC name of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol (CID 175382685) is 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol is CC(C)c1ccc(C(O)(c2cncc(C#CCCO)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol?
The InChIKey is YJXUMRQJNNPKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-18(2)20-8-10-21(11-9-20)24(28,23(3)16-26(4)17-23)22-13-19(14-25-15-22)7-5-6-12-27/h8-11,13-15,18,27-28H,6,12,16-17H2,1-4H3.
What are the key properties of 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol?
4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol has a molecular weight of 378.52 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol is sourced from PubChem (CID 175382685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).