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

C17H24N2O — CID 175662479

IUPAC(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12CCNC1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C17H24N2O/c1-17-11-12-18-15(17)9-5-6-10-16(20)19(17)13-14-7-3-2-4-8-14/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15?,17-/m0/s1
InChIKeyHDEGIQLAGHOCNP-LWKPJOBUSA-N
MW272.39 g/mol
LogP2.71
Rot. Bonds2

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

(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (PubChem CID 175662479) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
PubChem CID175662479
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
SMILESC[C@]12CCNC1CCCCC(=O)N2Cc1ccccc1
InChIInChI=1S/C17H24N2O/c1-17-11-12-18-15(17)9-5-6-10-16(20)19(17)13-14-7-3-2-4-8-14/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15?,17-/m0/s1
InChIKeyHDEGIQLAGHOCNP-LWKPJOBUSA-N
XLogP2.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,9aS)-4-benzyl-3a-methyl-1-prop-2-enoyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 175656003
2-ethyl-1-methyl-2,8-diazabicyclo[5.5.0]dodecan-3-one
CID 171158795
(3aR,9aR)-4-benzyl-1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3a-methyl-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137209
4-benzyl-N-tert-butyl-2,3-dioxo-1,5,6,7,8,8a-hexahydroquinoxaline-4a-carboxamide
CID 71162346
(1R,5R,7R)-8-benzyl-7-methyl-8,10-diazatricyclo[5.2.2.01,5]undecane-9,11-dione
CID 11243092
1-benzyl-2-methyl-5-oxopyrrolidine-2-carbonitrile
CID 117066612
3-benzyl-2,2-dimethylimidazolidin-4-one
CID 57433089
(3aS,7aS)-4-benzyl-1-(2-methoxyacetyl)-3a-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 110137807
2-[(3aS,9aS)-4-benzyl-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocin-1-yl]-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetamide
CID 110076415
1-benzyl-N-butyl-2-methyl-6-oxopiperidine-2-carboxamide
CID 15312227
(3aR,9aR)-N,N-diethyl-4-[(4-fluorophenyl)methyl]-3a-methyl-5-oxo-3,6,7,8,9,9a-hexahydro-2H-pyrrolo[3,2-b]azocine-1-sulfonamide
CID 110137169
1-benzyl-6-methoxypiperidin-2-one
CID 10036374

Frequently Asked Questions

What is the IUPAC name of (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one (CID 175662479) is (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is C[C@]12CCNC1CCCCC(=O)N2Cc1ccccc1.
What is the InChIKey of (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
The InChIKey is HDEGIQLAGHOCNP-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17-11-12-18-15(17)9-5-6-10-16(20)19(17)13-14-7-3-2-4-8-14/h2-4,7-8,15,18H,5-6,9-13H2,1H3/t15?,17-/m0/s1.
What are the key properties of (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one?
(3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one has a molecular weight of 272.39 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-4-benzyl-3a-methyl-1,2,3,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 175662479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).