1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

C29H37N3O3 — CID 129458735

IUPAC1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESC[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@H]1CCCCCN2
InChIInChI=1S/C29H37N3O3/c1-29-21-25(22-9-4-2-5-10-22)32(26(29)11-6-3-7-17-30-29)28(34)23-13-15-24(16-14-23)35-20-19-31-18-8-12-27(31)33/h2,4-5,9-10,13-16,25-26,30H,3,6-8,11-12,17-21H2,1H3/t25-,26-,29-/m0/s1
InChIKeyUYRFOISBOOWGIV-ZEZDXWPOSA-N
MW475.63 g/mol
LogP4.57
Rot. Bonds6

About 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one

1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (PubChem CID 129458735) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
PubChem CID129458735
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
SMILESC[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@H]1CCCCCN2
InChIInChI=1S/C29H37N3O3/c1-29-21-25(22-9-4-2-5-10-22)32(26(29)11-6-3-7-17-30-29)28(34)23-13-15-24(16-14-23)35-20-19-31-18-8-12-27(31)33/h2,4-5,9-10,13-16,25-26,30H,3,6-8,11-12,17-21H2,1H3/t25-,26-,29-/m0/s1
InChIKeyUYRFOISBOOWGIV-ZEZDXWPOSA-N
XLogP4.57
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one with MolForge

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Related Compounds

(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-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087
1-[2-(4-phenylphenoxy)ethyl]pyrrolidin-2-one
CID 94702209
[(2R,3aR,4R,5S,8aR)-4,5-dihydroxy-3a-methyl-2-phenyl-2,3,4,5,6,7,8,8a-octahydrocyclohepta[b]pyrrol-1-yl]-[4-(3-aminopropoxy)phenyl]methanone
CID 155984242
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
5-[(2S,3aS,9aS)-3a,4-dimethyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocine-1-carbonyl]-1-methylpyridin-2-one
CID 110137370
4-[2-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-1-yl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 110148583
1-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-one
CID 94689193
1-(2-naphthalen-2-yloxyethyl)pyrrolidin-2-one
CID 82132102
1-[2-[2-[(3aS,9aR)-4-methyl-3,3a,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one
CID 110136351

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one (CID 129458735) is 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4=O)cc3)[C@H]1CCCCCN2.
What is the InChIKey of 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
The InChIKey is UYRFOISBOOWGIV-ZEZDXWPOSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-29-21-25(22-9-4-2-5-10-22)32(26(29)11-6-3-7-17-30-29)28(34)23-13-15-24(16-14-23)35-20-19-31-18-8-12-27(31)33/h2,4-5,9-10,13-16,25-26,30H,3,6-8,11-12,17-21H2,1H3/t25-,26-,29-/m0/s1.
What are the key properties of 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one?
1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one has a molecular weight of 475.63 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(2S,3aS,9aS)-3a-methyl-2-phenyl-3,4,5,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocine-1-carbonyl]phenoxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 129458735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).