(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

C28H34N4O3 — CID 157025874

IUPAC(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3nc([C@@H]4C[C@H]5CC[C@@H]4O5)no3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H34N4O3/c1-17(2)18-5-7-20(8-6-18)28(33,27(3)15-32(4)16-27)21-11-19(13-29-14-21)26-30-25(31-35-26)23-12-22-9-10-24(23)34-22/h5-8,11,13-14,17,22-24,33H,9-10,12,15-16H2,1-4H3/t22-,23-,24+,28+/m1/s1
InChIKeyQLXRJOAAJCZSQC-DFIMXKNXSA-N
MW474.61 g/mol
LogP4.48
Rot. Bonds6

About (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol

(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (PubChem CID 157025874) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.

Molecular Properties

Compound Name(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
PubChem CID157025874
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
SMILESCC(C)c1ccc([C@](O)(c2cncc(-c3nc([C@@H]4C[C@H]5CC[C@@H]4O5)no3)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H34N4O3/c1-17(2)18-5-7-20(8-6-18)28(33,27(3)15-32(4)16-27)21-11-19(13-29-14-21)26-30-25(31-35-26)23-12-22-9-10-24(23)34-22/h5-8,11,13-14,17,22-24,33H,9-10,12,15-16H2,1-4H3/t22-,23-,24+,28+/m1/s1
InChIKeyQLXRJOAAJCZSQC-DFIMXKNXSA-N
XLogP4.48
TPSA84.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The IUPAC name of (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol (CID 157025874) is (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol.
What is the SMILES notation for (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The canonical SMILES for (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is CC(C)c1ccc([C@](O)(c2cncc(-c3nc([C@@H]4C[C@H]5CC[C@@H]4O5)no3)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
The InChIKey is QLXRJOAAJCZSQC-DFIMXKNXSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-17(2)18-5-7-20(8-6-18)28(33,27(3)15-32(4)16-27)21-11-19(13-29-14-21)26-30-25(31-35-26)23-12-22-9-10-24(23)34-22/h5-8,11,13-14,17,22-24,33H,9-10,12,15-16H2,1-4H3/t22-,23-,24+,28+/m1/s1.
What are the key properties of (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol?
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol has a molecular weight of 474.61 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(1S,2S,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol is sourced from PubChem (CID 157025874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).