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

C22H32N2O — CID 155984801

IUPAC(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](c3ccccc3)N(C3CCCCC3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C22H32N2O/c1-22-16-19(17-10-4-2-5-11-17)24(18-12-6-3-7-13-18)20(22)14-8-9-15-21(25)23-22/h2,4-5,10-11,18-20H,3,6-9,12-16H2,1H3,(H,23,25)/t19-,20-,22-/m0/s1
InChIKeyZKFVXMWIVVLCKC-ONTIZHBOSA-N
MW340.51 g/mol
LogP4.58
Rot. Bonds2

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

(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 155984801) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID155984801
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](c3ccccc3)N(C3CCCCC3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C22H32N2O/c1-22-16-19(17-10-4-2-5-11-17)24(18-12-6-3-7-13-18)20(22)14-8-9-15-21(25)23-22/h2,4-5,10-11,18-20H,3,6-9,12-16H2,1H3,(H,23,25)/t19-,20-,22-/m0/s1
InChIKeyZKFVXMWIVVLCKC-ONTIZHBOSA-N
XLogP4.58
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 155984801) is (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is C[C@]12C[C@@H](c3ccccc3)N(C3CCCCC3)[C@H]1CCCCC(=O)N2.
What is the InChIKey of (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is ZKFVXMWIVVLCKC-ONTIZHBOSA-N. The full InChI is InChI=1S/C22H32N2O/c1-22-16-19(17-10-4-2-5-11-17)24(18-12-6-3-7-13-18)20(22)14-8-9-15-21(25)23-22/h2,4-5,10-11,18-20H,3,6-9,12-16H2,1H3,(H,23,25)/t19-,20-,22-/m0/s1.
What are the key properties of (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 340.51 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,9aS)-1-cyclohexyl-3a-methyl-2-phenyl-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 155984801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).