4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

C28H29N3O4 — CID 57392968

IUPAC4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)on1
InChIInChI=1S/C28H29N3O4/c1-20-17-26(35-29-20)18-30(2)27(32)22-5-9-25(10-6-22)34-24-7-3-21(4-8-24)11-14-28(33)19-31-15-12-23(28)13-16-31/h3-10,17,23,33H,12-13,15-16,18-19H2,1-2H3/t28-/m0/s1
InChIKeyHVWVSAVLGKOEBY-NDEPHWFRSA-N
MW471.56 g/mol
LogP3.86
Rot. Bonds5

About 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide

4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide (PubChem CID 57392968) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
PubChem CID57392968
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide
SMILESCc1cc(CN(C)C(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)on1
InChIInChI=1S/C28H29N3O4/c1-20-17-26(35-29-20)18-30(2)27(32)22-5-9-25(10-6-22)34-24-7-3-21(4-8-24)11-14-28(33)19-31-15-12-23(28)13-16-31/h3-10,17,23,33H,12-13,15-16,18-19H2,1-2H3/t28-/m0/s1
InChIKeyHVWVSAVLGKOEBY-NDEPHWFRSA-N
XLogP3.86
TPSA79.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide 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 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide?
The IUPAC name of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide (CID 57392968) is 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide.
What is the SMILES notation for 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide?
The canonical SMILES for 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide is Cc1cc(CN(C)C(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)on1.
What is the InChIKey of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide?
The InChIKey is HVWVSAVLGKOEBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-20-17-26(35-29-20)18-30(2)27(32)22-5-9-25(10-6-22)34-24-7-3-21(4-8-24)11-14-28(33)19-31-15-12-23(28)13-16-31/h3-10,17,23,33H,12-13,15-16,18-19H2,1-2H3/t28-/m0/s1.
What are the key properties of 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide?
4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(3S)-3-hydroxy-1-azabicyclo[2.2.2]octan-3-yl]ethynyl]phenoxy]-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]benzamide is sourced from PubChem (CID 57392968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).