(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

C24H29N3O2 — CID 110138093

IUPAC(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)Cc3cccnc3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C24H29N3O2/c1-24-16-20(14-18-8-3-2-4-9-18)27(21(24)11-5-6-12-22(28)26-24)23(29)15-19-10-7-13-25-17-19/h2-4,7-10,13,17,20-21H,5-6,11-12,14-16H2,1H3,(H,26,28)/t20-,21+,24+/m1/s1
InChIKeyGKOVLDCNCPWRCS-DPLHUUCSSA-N
MW391.51 g/mol
LogP3.29
Rot. Bonds4

About (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one

(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 110138093) has the molecular formula C24H29N3O2 and a molecular weight of 391.51 g/mol. Its IUPAC name is (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID110138093
Molecular FormulaC24H29N3O2
Molecular Weight391.51 g/mol
Exact Mass391.23
IUPAC Name(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12C[C@@H](Cc3ccccc3)N(C(=O)Cc3cccnc3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C24H29N3O2/c1-24-16-20(14-18-8-3-2-4-9-18)27(21(24)11-5-6-12-22(28)26-24)23(29)15-19-10-7-13-25-17-19/h2-4,7-10,13,17,20-21H,5-6,11-12,14-16H2,1H3,(H,26,28)/t20-,21+,24+/m1/s1
InChIKeyGKOVLDCNCPWRCS-DPLHUUCSSA-N
XLogP3.29
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 110138093) is (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is C[C@]12C[C@@H](Cc3ccccc3)N(C(=O)Cc3cccnc3)[C@H]1CCCCC(=O)N2.
What is the InChIKey of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is GKOVLDCNCPWRCS-DPLHUUCSSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-24-16-20(14-18-8-3-2-4-9-18)27(21(24)11-5-6-12-22(28)26-24)23(29)15-19-10-7-13-25-17-19/h2-4,7-10,13,17,20-21H,5-6,11-12,14-16H2,1H3,(H,26,28)/t20-,21+,24+/m1/s1.
What are the key properties of (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 391.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,9aS)-2-benzyl-3a-methyl-1-(2-pyridin-3-ylacetyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110138093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).