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

C28H36N4O4 — CID 110076459

IUPAC2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@@H]2CCCCC(=O)N3Cc2cccc(C)c2)c1
InChIInChI=1S/C28H36N4O4/c1-19-7-6-8-21(15-19)17-32-26-13-14-31(25(26)9-4-5-10-28(32)35)18-27(34)30-24-16-22(36-3)11-12-23(24)29-20(2)33/h6-8,11-12,15-16,25-26H,4-5,9-10,13-14,17-18H2,1-3H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1
InChIKeyVQTOGZAZXXCXKQ-IZZNHLLZSA-N
MW492.62 g/mol
LogP3.95
Rot. Bonds7

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

2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide (PubChem CID 110076459) has the molecular formula C28H36N4O4 and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide
PubChem CID110076459
Molecular FormulaC28H36N4O4
Molecular Weight492.62 g/mol
Exact Mass492.27
IUPAC Name2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@@H]2CCCCC(=O)N3Cc2cccc(C)c2)c1
InChIInChI=1S/C28H36N4O4/c1-19-7-6-8-21(15-19)17-32-26-13-14-31(25(26)9-4-5-10-28(32)35)18-27(34)30-24-16-22(36-3)11-12-23(24)29-20(2)33/h6-8,11-12,15-16,25-26H,4-5,9-10,13-14,17-18H2,1-3H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1
InChIKeyVQTOGZAZXXCXKQ-IZZNHLLZSA-N
XLogP3.95
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide?
The IUPAC name of 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide (CID 110076459) is 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide is COc1ccc(NC(C)=O)c(NC(=O)CN2CC[C@@H]3[C@@H]2CCCCC(=O)N3Cc2cccc(C)c2)c1.
What is the InChIKey of 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide?
The InChIKey is VQTOGZAZXXCXKQ-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H36N4O4/c1-19-7-6-8-21(15-19)17-32-26-13-14-31(25(26)9-4-5-10-28(32)35)18-27(34)30-24-16-22(36-3)11-12-23(24)29-20(2)33/h6-8,11-12,15-16,25-26H,4-5,9-10,13-14,17-18H2,1-3H3,(H,29,33)(H,30,34)/t25-,26+/m0/s1.
What are the key properties of 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide?
2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide has a molecular weight of 492.62 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,9aS)-4-[(3-methylphenyl)methyl]-5-oxo-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-N-(2-acetamido-5-methoxyphenyl)acetamide is sourced from PubChem (CID 110076459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).