[(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

C21H25N3O — CID 110137979

IUPAC[(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
SMILESO=C(c1ccccn1)N1C[C@@H](c2ccccc2)[C@@H]2NCCCCC[C@@H]21
InChIInChI=1S/C21H25N3O/c25-21(18-11-6-8-13-22-18)24-15-17(16-9-3-1-4-10-16)20-19(24)12-5-2-7-14-23-20/h1,3-4,6,8-11,13,17,19-20,23H,2,5,7,12,14-15H2/t17-,19-,20-/m0/s1
InChIKeyVHAHHTVOQDSHHB-IHPCNDPISA-N
MW335.45 g/mol
LogP3.22
Rot. Bonds2

About [(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

[(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 (PubChem CID 110137979) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID110137979
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name[(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
SMILESO=C(c1ccccn1)N1C[C@@H](c2ccccc2)[C@@H]2NCCCCC[C@@H]21
InChIInChI=1S/C21H25N3O/c25-21(18-11-6-8-13-22-18)24-15-17(16-9-3-1-4-10-16)20-19(24)12-5-2-7-14-23-20/h1,3-4,6,8-11,13,17,19-20,23H,2,5,7,12,14-15H2/t17-,19-,20-/m0/s1
InChIKeyVHAHHTVOQDSHHB-IHPCNDPISA-N
XLogP3.22
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R,3aS,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 110137678
[(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,8aS)-3-phenyl-3,3a,4,5,6,7,8,8a-octahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-(3-methoxyphenyl)methanone
CID 110137634
[(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
1-[(4R,4aR,9aR)-4-phenyl-2,3,4,4a,5,6,7,8,9,9a-decahydropyrido[3,2-b]azepin-1-yl]propan-1-one
CID 92585418
1-(pyridine-2-carbonyl)azepane-2-carboxylic acid
CID 64559743
[(3R,3aS,9aR)-3-(3-fluorophenyl)-2,3,3a,4,5,6,7,8,9,9a-decahydropyrrolo[3,2-b]azocin-1-yl]-cyclohexylmethanone
CID 92568921
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(2-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
CID 53378287
(3R,3aS,9aR)-3-phenyl-1-(2-pyridin-2-yloxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110136041
2-piperidin-2-yl-1-pyridin-2-ylethanone
CID 79539171
[(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-[1-(pyridine-2-carbonyl)pyrrolidin-2-yl]ethanone
CID 168983000

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=C(c1ccccn1)N1C[C@@H](c2ccccc2)[C@@H]2NCCCCC[C@@H]21.
What is the InChIKey of [(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?
The InChIKey is VHAHHTVOQDSHHB-IHPCNDPISA-N. The full InChI is InChI=1S/C21H25N3O/c25-21(18-11-6-8-13-22-18)24-15-17(16-9-3-1-4-10-16)20-19(24)12-5-2-7-14-23-20/h1,3-4,6,8-11,13,17,19-20,23H,2,5,7,12,14-15H2/t17-,19-,20-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 335.45 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 110137979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).