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

C28H35N3O3 — CID 168787854

IUPAC3-[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
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(C)N3CCOC3=O)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H35N3O3/c1-20(2)22-7-9-23(10-8-22)28(33,27(5)18-30(6)19-27)24-15-21(16-29-17-24)11-12-26(3,4)31-13-14-34-25(31)32/h7-10,15-17,20,33H,13-14,18-19H2,1-6H3/t28-/m0/s1
InChIKeyFKWBSCJBBRRTLD-NDEPHWFRSA-N
MW461.61 g/mol
LogP3.97
Rot. Bonds5

About 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

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 (PubChem CID 168787854) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID168787854
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name3-[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
SMILESCC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(C)N3CCOC3=O)c2)C2(C)CN(C)C2)cc1
InChIInChI=1S/C28H35N3O3/c1-20(2)22-7-9-23(10-8-22)28(33,27(5)18-30(6)19-27)24-15-21(16-29-17-24)11-12-26(3,4)31-13-14-34-25(31)32/h7-10,15-17,20,33H,13-14,18-19H2,1-6H3/t28-/m0/s1
InChIKeyFKWBSCJBBRRTLD-NDEPHWFRSA-N
XLogP3.97
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc([C@](O)(c2cncc(C#CC(C)(C)N3CCOC3=O)c2)C2(C)CN(C)C2)cc1.
What is the InChIKey of 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?
The InChIKey is FKWBSCJBBRRTLD-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-20(2)22-7-9-23(10-8-22)28(33,27(5)18-30(6)19-27)24-15-21(16-29-17-24)11-12-26(3,4)31-13-14-34-25(31)32/h7-10,15-17,20,33H,13-14,18-19H2,1-6H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168787854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).