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

C28H36N4O4 — CID 129458087

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-(3-acetamido-4-methylphenyl)acetamide
SMILESCOc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1
InChIInChI=1S/C28H36N4O4/c1-18-12-13-21(15-23(18)29-19(2)33)30-27(35)17-32-24(20-8-7-9-22(14-20)36-4)16-28(3)25(32)10-5-6-11-26(34)31-28/h7-9,12-15,24-25H,5-6,10-11,16-17H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t24-,25-,28-/m0/s1
InChIKeyRXJAEWOFXAKFMB-VBOOUTDYSA-N
MW492.62 g/mol
LogP4.17
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-(3-acetamido-4-methylphenyl)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-(3-acetamido-4-methylphenyl)acetamide (PubChem CID 129458087) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 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-(3-acetamido-4-methylphenyl)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-(3-acetamido-4-methylphenyl)acetamide
PubChem CID129458087
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
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-(3-acetamido-4-methylphenyl)acetamide
SMILESCOc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1
InChIInChI=1S/C28H36N4O4/c1-18-12-13-21(15-23(18)29-19(2)33)30-27(35)17-32-24(20-8-7-9-22(14-20)36-4)16-28(3)25(32)10-5-6-11-26(34)31-28/h7-9,12-15,24-25H,5-6,10-11,16-17H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t24-,25-,28-/m0/s1
InChIKeyRXJAEWOFXAKFMB-VBOOUTDYSA-N
XLogP4.17
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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
(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
methyl (2S,3aR,7aR)-1-[2-(3-methoxyanilino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 129418894
N-(4-bromophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 55498802
7-(3-methoxyphenyl)azepan-2-one
CID 12665502
N-(3-fluorophenyl)-2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 51313328
2-(2-formylpiperidin-1-yl)-N-(3-methoxyphenyl)acetamide
CID 62654790
N-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987034
2-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 41269116
N-[4-[(4R,5S)-2-[(3-methoxyphenyl)methyl]-7-oxo-2,6-diazaspiro[4.5]decan-4-yl]phenyl]acetamide
CID 92550677
2-(3-methoxyphenyl)-N-(2-oxo-1,3-dihydroindol-5-yl)pyrrolidine-1-carboxamide
CID 72867925

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-(3-acetamido-4-methylphenyl)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-(3-acetamido-4-methylphenyl)acetamide (CID 129458087) 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-(3-acetamido-4-methylphenyl)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-(3-acetamido-4-methylphenyl)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-(3-acetamido-4-methylphenyl)acetamide is COc1cccc([C@@H]2C[C@]3(C)NC(=O)CCCC[C@@H]3N2CC(=O)Nc2ccc(C)c(NC(C)=O)c2)c1.
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-(3-acetamido-4-methylphenyl)acetamide?
The InChIKey is RXJAEWOFXAKFMB-VBOOUTDYSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-18-12-13-21(15-23(18)29-19(2)33)30-27(35)17-32-24(20-8-7-9-22(14-20)36-4)16-28(3)25(32)10-5-6-11-26(34)31-28/h7-9,12-15,24-25H,5-6,10-11,16-17H2,1-4H3,(H,29,33)(H,30,35)(H,31,34)/t24-,25-,28-/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-(3-acetamido-4-methylphenyl)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-(3-acetamido-4-methylphenyl)acetamide has a molecular weight of 492.62 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 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-(3-acetamido-4-methylphenyl)acetamide is sourced from PubChem (CID 129458087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).