1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone

C22H30N2O2 — CID 92583643

IUPAC1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C22H30N2O2/c1-15-13-18(15)22(26)24-14-19(17-9-5-3-6-10-17)21-20(24)11-7-4-8-12-23(21)16(2)25/h3,5-6,9-10,15,18-21H,4,7-8,11-14H2,1-2H3/t15-,18+,19-,20+,21-/m0/s1
InChIKeyRDYVZQKIYXCJLW-UYMUPBKUSA-N
MW354.49 g/mol
LogP3.43
Rot. Bonds2

About 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone

1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone (PubChem CID 92583643) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
PubChem CID92583643
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone
SMILESCC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)[C@@H]1C[C@@H]1C
InChIInChI=1S/C22H30N2O2/c1-15-13-18(15)22(26)24-14-19(17-9-5-3-6-10-17)21-20(24)11-7-4-8-12-23(21)16(2)25/h3,5-6,9-10,15,18-21H,4,7-8,11-14H2,1-2H3/t15-,18+,19-,20+,21-/m0/s1
InChIKeyRDYVZQKIYXCJLW-UYMUPBKUSA-N
XLogP3.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3R,3aS,9aR)-4-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 92549296
[(3R,3aS,9aR)-3-(3-fluorophenyl)-1-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-[(1R,2S)-2-methylcyclopropyl]methanone
CID 92583514
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
1-[(3R,3aS,9aR)-1-acetyl-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]-3-pyrazol-1-ylpropan-1-one
CID 92550027
1-[(4R,4aR,9aR)-5-acetyl-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-1-yl]butan-1-one
CID 92586631
1-[(4R,4aR,9aR)-1-(2-fluorobenzoyl)-4-phenyl-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 92549341
[(2R)-2-ethylpiperidin-1-yl]-[(1S,2R)-2-phenylcyclopropyl]methanone
CID 124714524
[(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
[2-(aminomethyl)pyrrolidin-1-yl]-(2-phenylcyclopropyl)methanone
CID 81482768
1-(2-methylcyclopropanecarbonyl)azepane-2-carboxylic acid
CID 64560111
[(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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The IUPAC name of 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone (CID 92583643) is 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone.
What is the SMILES notation for 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The canonical SMILES for 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone is CC(=O)N1CCCCC[C@@H]2[C@@H]1[C@H](c1ccccc1)CN2C(=O)[C@@H]1C[C@@H]1C.
What is the InChIKey of 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
The InChIKey is RDYVZQKIYXCJLW-UYMUPBKUSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-15-13-18(15)22(26)24-14-19(17-9-5-3-6-10-17)21-20(24)11-7-4-8-12-23(21)16(2)25/h3,5-6,9-10,15,18-21H,4,7-8,11-14H2,1-2H3/t15-,18+,19-,20+,21-/m0/s1.
What are the key properties of 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone?
1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone has a molecular weight of 354.49 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,3aS,9aR)-1-[(1R,2S)-2-methylcyclopropanecarbonyl]-3-phenyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-4-yl]ethanone is sourced from PubChem (CID 92583643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).