(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

C22H28N4O3 — CID 110138044

IUPAC(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
SMILESCOc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2C(=O)c2nccn2C)c1
InChIInChI=1S/C22H28N4O3/c1-22-14-17(15-7-6-8-16(13-15)29-3)26(21(28)20-23-11-12-25(20)2)18(22)9-4-5-10-19(27)24-22/h6-8,11-13,17-18H,4-5,9-10,14H2,1-3H3,(H,24,27)/t17-,18-,22-/m0/s1
InChIKeyUGDLRCHRXNCCTG-SPEDKVCISA-N
MW396.49 g/mol
LogP2.83
Rot. Bonds3

About (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

(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 (PubChem CID 110138044) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110138044
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name(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
SMILESCOc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2C(=O)c2nccn2C)c1
InChIInChI=1S/C22H28N4O3/c1-22-14-17(15-7-6-8-16(13-15)29-3)26(21(28)20-23-11-12-25(20)2)18(22)9-4-5-10-19(27)24-22/h6-8,11-13,17-18H,4-5,9-10,14H2,1-3H3,(H,24,27)/t17-,18-,22-/m0/s1
InChIKeyUGDLRCHRXNCCTG-SPEDKVCISA-N
XLogP2.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-(4-methoxyphenyl)acetamide
CID 129456273
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,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
(2S,3aS,8aS)-3a-methyl-1-(2-methylpyrazole-3-carbonyl)-2-phenyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 110136919
(2S,3aS,9aS)-3a-methyl-2-phenyl-1-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110145592
4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide
CID 175659613
7-(3-methoxyphenyl)azepan-2-one
CID 12665502
(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
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyrazol-1-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 155984070
5-hydroxy-4-(3-methoxyphenyl)-5-methylpyrrolidin-2-one
CID 71170186
(5S,9R)-8-hydroxy-9-(3-methoxyphenyl)-7-methyl-1,7-diazaspiro[4.4]nonane-2,6-dione
CID 163203672
4-(3-methoxyphenyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2-a]benzimidazole
CID 136709714

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2C(=O)c2nccn2C)c1.
What is the InChIKey of (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?
The InChIKey is UGDLRCHRXNCCTG-SPEDKVCISA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22-14-17(15-7-6-8-16(13-15)29-3)26(21(28)20-23-11-12-25(20)2)18(22)9-4-5-10-19(27)24-22/h6-8,11-13,17-18H,4-5,9-10,14H2,1-3H3,(H,24,27)/t17-,18-,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.49 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 110138044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).