(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

C21H27N3O2S — CID 92608253

IUPAC(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
SMILESCN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2S(=O)(=O)c1cccnc1
InChIInChI=1S/C21H27N3O2S/c1-23-14-7-3-6-12-20-21(23)19(17-9-4-2-5-10-17)16-24(20)27(25,26)18-11-8-13-22-15-18/h2,4-5,8-11,13,15,19-21H,3,6-7,12,14,16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyDQHWZAKLLKANEV-HBMCJLEFSA-N
MW385.53 g/mol
LogP3.11
Rot. Bonds3

About (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

(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 (PubChem CID 92608253) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92608253
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(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
SMILESCN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2S(=O)(=O)c1cccnc1
InChIInChI=1S/C21H27N3O2S/c1-23-14-7-3-6-12-20-21(23)19(17-9-4-2-5-10-17)16-24(20)27(25,26)18-11-8-13-22-15-18/h2,4-5,8-11,13,15,19-21H,3,6-7,12,14,16H2,1H3/t19-,20+,21-/m0/s1
InChIKeyDQHWZAKLLKANEV-HBMCJLEFSA-N
XLogP3.11
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

1-pyridin-3-ylsulfonylpiperidine-2-carboxylic acid
CID 24708710
6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxylic acid
CID 122083302
1-(1-pyridin-3-ylsulfonylpiperidin-2-yl)propan-2-ol
CID 79538362
[(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
methyl 1-pyridin-3-ylsulfonylpiperidine-2-carboxylate
CID 49454499
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]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 92608252
(3R,6R)-6-methyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 95663554
1-[(3R,3aS,8aS)-3-phenyl-1-propan-2-ylsulfonyl-2,3,3a,5,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-4-yl]ethanone
CID 110138000
[(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,6R)-N-benzyl-6-phenyl-1-pyridin-3-ylsulfonylpiperidine-3-carboxamide
CID 53245887
3-methyl-1-pyridin-3-ylsulfonylpyrrolidine-2-carboxylic acid
CID 104937269

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2S(=O)(=O)c1cccnc1.
What is the InChIKey of (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?
The InChIKey is DQHWZAKLLKANEV-HBMCJLEFSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-23-14-7-3-6-12-20-21(23)19(17-9-4-2-5-10-17)16-24(20)27(25,26)18-11-8-13-22-15-18/h2,4-5,8-11,13,15,19-21H,3,6-7,12,14,16H2,1H3/t19-,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.53 g/mol, XLogP of 3.11, 3 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-1-pyridin-3-ylsulfonyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine is sourced from PubChem (CID 92608253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).