(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

C25H30N2O2 — CID 110136590

IUPAC(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESO=C(CCc1ccccc1)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C25H30N2O2/c28-24-14-8-7-13-22-23(27(24)19-21-11-5-2-6-12-21)17-18-26(22)25(29)16-15-20-9-3-1-4-10-20/h1-6,9-12,22-23H,7-8,13-19H2/t22-,23+/m1/s1
InChIKeyUMPUHJBXQCSARS-PKTZIBPZSA-N
MW390.53 g/mol
LogP4.19
Rot. Bonds5

About (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110136590) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110136590
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESO=C(CCc1ccccc1)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C25H30N2O2/c28-24-14-8-7-13-22-23(27(24)19-21-11-5-2-6-12-21)17-18-26(22)25(29)16-15-20-9-3-1-4-10-20/h1-6,9-12,22-23H,7-8,13-19H2/t22-,23+/m1/s1
InChIKeyUMPUHJBXQCSARS-PKTZIBPZSA-N
XLogP4.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,9aR)-4-benzyl-1-(2-methoxyacetyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136600
(3aR,7aR)-4-(2-methoxyethyl)-1-(3-phenylpropanoyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460746
(3aR,9aS)-1-(2-aminoacetyl)-4-[(3-methylphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137768
(3aS,9aR)-1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]-4-[(4-methoxyphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136679
(3aS,9aR)-4-[(3-methylphenyl)methyl]-1-(2-methylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137297
1-(3-phenylpropanoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 134074365
(6S)-1-benzyl-6-propanoylpiperidin-2-one
CID 134835246
(3aR,7aR)-4-(2-methoxyethyl)-1-(2-phenylacetyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460734
3-phenyl-1-(2-phenylazetidin-1-yl)propan-1-one
CID 47034527
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
3-phenyl-1-[(2S)-2-piperidin-4-ylpyrrolidin-1-yl]propan-1-one
CID 93394731
1-(3,3-dideuterio-4-phenylbutanoyl)piperidin-2-one
CID 101320219

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110136590) is (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is O=C(CCc1ccccc1)N1CC[C@H]2[C@H]1CCCCC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is UMPUHJBXQCSARS-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-24-14-8-7-13-22-23(27(24)19-21-11-5-2-6-12-21)17-18-26(22)25(29)16-15-20-9-3-1-4-10-20/h1-6,9-12,22-23H,7-8,13-19H2/t22-,23+/m1/s1.
What are the key properties of (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 390.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-4-benzyl-1-(3-phenylpropanoyl)-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).