[(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

C22H27N3O — CID 92608248

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]-pyridin-2-ylmethanone
SMILESCN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1ccccn1
InChIInChI=1S/C22H27N3O/c1-24-15-9-3-6-13-20-21(24)18(17-10-4-2-5-11-17)16-25(20)22(26)19-12-7-8-14-23-19/h2,4-5,7-8,10-12,14,18,20-21H,3,6,9,13,15-16H2,1H3/t18-,20+,21-/m0/s1
InChIKeyFOLAOQFQEDTLQN-TYPHKJRUSA-N
MW349.48 g/mol
LogP3.56
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]-pyridin-2-ylmethanone

[(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 (PubChem CID 92608248) has the molecular formula C22H27N3O and a molecular weight of 349.48 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]-pyridin-2-ylmethanone.

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]-pyridin-2-ylmethanone
PubChem CID92608248
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
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]-pyridin-2-ylmethanone
SMILESCN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1ccccn1
InChIInChI=1S/C22H27N3O/c1-24-15-9-3-6-13-20-21(24)18(17-10-4-2-5-11-17)16-25(20)22(26)19-12-7-8-14-23-19/h2,4-5,7-8,10-12,14,18,20-21H,3,6,9,13,15-16H2,1H3/t18-,20+,21-/m0/s1
InChIKeyFOLAOQFQEDTLQN-TYPHKJRUSA-N
XLogP3.56
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-pyridin-2-ylmethanone with MolForge

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Related Compounds

[(4R,4aR,9aR)-1-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]-pyridin-2-ylmethanone
CID 92608744
[(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
[(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]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 92605418
[(3R,3aS,9aS)-3-phenyl-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-pyridin-2-ylmethanone
CID 110137979
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
[(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
[(4R,4aR,9aR)-5-methyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 92608279
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
1-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000
[2-(2-hydroxycyclopentyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 79545297
(3R,3aS,9aR)-4-methyl-3-phenyl-1-pyridin-3-ylsulfonyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine
CID 92608253

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]-pyridin-2-ylmethanone?
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]-pyridin-2-ylmethanone (CID 92608248) 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]-pyridin-2-ylmethanone.
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]-pyridin-2-ylmethanone?
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]-pyridin-2-ylmethanone is CN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)c1ccccn1.
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]-pyridin-2-ylmethanone?
The InChIKey is FOLAOQFQEDTLQN-TYPHKJRUSA-N. The full InChI is InChI=1S/C22H27N3O/c1-24-15-9-3-6-13-20-21(24)18(17-10-4-2-5-11-17)16-25(20)22(26)19-12-7-8-14-23-19/h2,4-5,7-8,10-12,14,18,20-21H,3,6,9,13,15-16H2,1H3/t18-,20+,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]-pyridin-2-ylmethanone?
[(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 has a molecular weight of 349.48 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 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]-pyridin-2-ylmethanone is sourced from PubChem (CID 92608248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).