1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone

C20H30N2O2 — CID 110137313

IUPAC1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCCCCN(CCO)[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C20H30N2O2/c1-16(24)22-18(17-9-5-3-6-10-17)15-20(2)19(22)11-7-4-8-12-21(20)13-14-23/h3,5-6,9-10,18-19,23H,4,7-8,11-15H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeySPBNYQFXCPTLPD-UFYCRDLUSA-N
MW330.47 g/mol
LogP2.98
Rot. Bonds3

About 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone

1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone (PubChem CID 110137313) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
PubChem CID110137313
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone
SMILESCC(=O)N1[C@H]2CCCCCN(CCO)[C@@]2(C)C[C@H]1c1ccccc1
InChIInChI=1S/C20H30N2O2/c1-16(24)22-18(17-9-5-3-6-10-17)15-20(2)19(22)11-7-4-8-12-21(20)13-14-23/h3,5-6,9-10,18-19,23H,4,7-8,11-15H2,1-2H3/t18-,19-,20-/m0/s1
InChIKeySPBNYQFXCPTLPD-UFYCRDLUSA-N
XLogP2.98
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone?
The IUPAC name of 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone (CID 110137313) is 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone?
The canonical SMILES for 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone is CC(=O)N1[C@H]2CCCCCN(CCO)[C@@]2(C)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone?
The InChIKey is SPBNYQFXCPTLPD-UFYCRDLUSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-16(24)22-18(17-9-5-3-6-10-17)15-20(2)19(22)11-7-4-8-12-21(20)13-14-23/h3,5-6,9-10,18-19,23H,4,7-8,11-15H2,1-2H3/t18-,19-,20-/m0/s1.
What are the key properties of 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone?
1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aS,9aS)-4-(2-hydroxyethyl)-3a-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]ethanone is sourced from PubChem (CID 110137313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).