3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol

C26H29N3O2 — CID 166525408

IUPAC3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC3(O)C=CN=C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C26H29N3O2/c1-19(2)21-5-7-22(8-6-21)26(31,24(3)17-29(4)18-24)23-13-20(14-28-15-23)9-10-25(30)11-12-27-16-25/h5-8,11-16,19,30-31H,17-18H2,1-4H3/t25?,26-/m0/s1
InChIKeyLHJKYWMVOYKOAQ-AMVUTOCUSA-N
MW415.54 g/mol
LogP3.07
Rot. Bonds4

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

3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol (PubChem CID 166525408) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol.

Molecular Properties

Compound Name3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol
PubChem CID166525408
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC3(O)C=CN=C3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C26H29N3O2/c1-19(2)21-5-7-22(8-6-21)26(31,24(3)17-29(4)18-24)23-13-20(14-28-15-23)9-10-25(30)11-12-27-16-25/h5-8,11-16,19,30-31H,17-18H2,1-4H3/t25?,26-/m0/s1
InChIKeyLHJKYWMVOYKOAQ-AMVUTOCUSA-N
XLogP3.07
TPSA68.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-(1,3-dimethylazetidin-3-yl)-(5-ethynyl-3-pyridinyl)-(4-propan-2-ylphenyl)methanol
CID 157026271
4-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-yn-1-ol
CID 175382685
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
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-[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
3-[5-[(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]but-3-en-1-ol
CID 175382570
(R)-(1,3-dimethylazetidin-3-yl)-[5-(oxolan-3-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026584
(R)-(1,3-dimethylazetidin-3-yl)-[5-(5,5-dimethyloxolan-2-yl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026295
1-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]piperidin-3-ol
CID 157025946
(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 166525523
(R)-(1,3-dimethylazetidin-3-yl)-(4-propan-2-ylphenyl)-[5-[3-(trifluoromethyl)pyrrol-1-yl]-3-pyridinyl]methanol
CID 166525275

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol?
The IUPAC name of 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol (CID 166525408) is 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol.
What is the SMILES notation for 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol?
The canonical SMILES for 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol is CC(C)c1ccc([C@](O)(c2cncc(C#CC3(O)C=CN=C3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol?
The InChIKey is LHJKYWMVOYKOAQ-AMVUTOCUSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-19(2)21-5-7-22(8-6-21)26(31,24(3)17-29(4)18-24)23-13-20(14-28-15-23)9-10-25(30)11-12-27-16-25/h5-8,11-16,19,30-31H,17-18H2,1-4H3/t25?,26-/m0/s1.
What are the key properties of 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol?
3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol has a molecular weight of 415.54 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]ethynyl]pyrrol-3-ol is sourced from PubChem (CID 166525408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).