2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide

C26H33N3O4 — CID 129456273

IUPAC2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2[C@H]3CCCCC(=O)N[C@@]3(C)C[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C26H33N3O4/c1-26-16-22(18-7-6-8-21(15-18)33-3)29(23(26)9-4-5-10-24(30)28-26)17-25(31)27-19-11-13-20(32-2)14-12-19/h6-8,11-15,22-23H,4-5,9-10,16-17H2,1-3H3,(H,27,31)(H,28,30)/t22-,23-,26-/m0/s1
InChIKeyLIDZTKFTTHMLIC-FXSPECFOSA-N
MW451.57 g/mol
LogP3.91
Rot. Bonds6

About 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide

2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 129456273) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID129456273
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN2[C@H]3CCCCC(=O)N[C@@]3(C)C[C@H]2c2cccc(OC)c2)cc1
InChIInChI=1S/C26H33N3O4/c1-26-16-22(18-7-6-8-21(15-18)33-3)29(23(26)9-4-5-10-24(30)28-26)17-25(31)27-19-11-13-20(32-2)14-12-19/h6-8,11-15,22-23H,4-5,9-10,16-17H2,1-3H3,(H,27,31)(H,28,30)/t22-,23-,26-/m0/s1
InChIKeyLIDZTKFTTHMLIC-FXSPECFOSA-N
XLogP3.91
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide with MolForge

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Related Compounds

2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(3-acetamido-4-methylphenyl)acetamide
CID 129458087
2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 129454042
2-[(2S,3aS,8aS)-2-(4-methoxyphenyl)-3a-methyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-1-yl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide
CID 110148587
(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-1-(1-methylimidazole-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110138044
N-(4-bromophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 55498802
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-methoxyphenyl)acetamide
CID 2708830
7-(3-methoxyphenyl)azepan-2-one
CID 12665502
N-(4-methoxyphenyl)-2-[(2R)-2-phenylpyrrolidin-1-yl]acetamide
CID 40810435
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
N-(3-methoxyphenyl)-2-[(4R)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
CID 8507084
N-(3-fluorophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51313328
2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(phenylcarbamoyl)acetamide
CID 24596121

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide (CID 129456273) is 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN2[C@H]3CCCCC(=O)N[C@@]3(C)C[C@H]2c2cccc(OC)c2)cc1.
What is the InChIKey of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is LIDZTKFTTHMLIC-FXSPECFOSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-26-16-22(18-7-6-8-21(15-18)33-3)29(23(26)9-4-5-10-24(30)28-26)17-25(31)27-19-11-13-20(32-2)14-12-19/h6-8,11-15,22-23H,4-5,9-10,16-17H2,1-3H3,(H,27,31)(H,28,30)/t22-,23-,26-/m0/s1.
What are the key properties of 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 451.57 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aS,9aS)-2-(3-methoxyphenyl)-3a-methyl-5-oxo-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 129456273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).