[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

C22H29N3O2 — CID 92605418

IUPAC[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C
InChIInChI=1S/C22H29N3O2/c1-15-20(16(2)27-23-15)22(26)25-14-18(17-10-6-4-7-11-17)21-19(25)12-8-5-9-13-24(21)3/h4,6-7,10-11,18-19,21H,5,8-9,12-14H2,1-3H3/t18-,19+,21-/m0/s1
InChIKeyMVTXLGBPQTZIAX-ZVDOUQERSA-N
MW367.49 g/mol
LogP3.77
Rot. Bonds2

About [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (PubChem CID 92605418) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
PubChem CID92605418
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
SMILESCc1noc(C)c1C(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C
InChIInChI=1S/C22H29N3O2/c1-15-20(16(2)27-23-15)22(26)25-14-18(17-10-6-4-7-11-17)21-19(25)12-8-5-9-13-24(21)3/h4,6-7,10-11,18-19,21H,5,8-9,12-14H2,1-3H3/t18-,19+,21-/m0/s1
InChIKeyMVTXLGBPQTZIAX-ZVDOUQERSA-N
XLogP3.77
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone with MolForge

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Related Compounds

[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(2,4-dimethylpyrimidin-5-yl)methanone
CID 92594913
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 92608248
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(5-ethyl-2,4-dimethylpyrazol-3-yl)methanone
CID 92588172
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-phenylazepan-1-yl)methanone
CID 90608578
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 92608252
1-[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]butan-1-one
CID 92586720
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-phenyl-1,3-thiazolidin-3-yl)methanone
CID 122329180
[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053533
2-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidin-2-yl]-2-phenylacetonitrile
CID 136541226
(2R)-1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 28777862
[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 95053347
(3,5-dimethyl-1,2-oxazol-4-yl)-(2-pyrazolo[1,5-a]pyrimidin-5-ylpiperidin-1-yl)methanone
CID 110118399

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone (CID 92605418) is [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is Cc1noc(C)c1C(=O)N1C[C@@H](c2ccccc2)[C@H]2[C@H]1CCCCCN2C.
What is the InChIKey of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
The InChIKey is MVTXLGBPQTZIAX-ZVDOUQERSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-15-20(16(2)27-23-15)22(26)25-14-18(17-10-6-4-7-11-17)21-19(25)12-8-5-9-13-24(21)3/h4,6-7,10-11,18-19,21H,5,8-9,12-14H2,1-3H3/t18-,19+,21-/m0/s1.
What are the key properties of [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone?
[(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone has a molecular weight of 367.49 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,9aR)-4-methyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 92605418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).