(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

C29H37N3O3 — CID 110145592

IUPAC(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
SMILESC[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C29H37N3O3/c1-29-21-25(22-9-3-2-4-10-22)32(26(29)11-5-6-12-27(33)30-29)28(34)23-13-15-24(16-14-23)35-20-19-31-17-7-8-18-31/h2-4,9-10,13-16,25-26H,5-8,11-12,17-21H2,1H3,(H,30,33)/t25-,26-,29-/m0/s1
InChIKeyLHQBXPOHSQNBRC-ZEZDXWPOSA-N
MW475.63 g/mol
LogP4.57
Rot. Bonds6

About (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

(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 (PubChem CID 110145592) has the molecular formula C29H37N3O3 and a molecular weight of 475.63 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID110145592
Molecular FormulaC29H37N3O3
Molecular Weight475.63 g/mol
Exact Mass475.28
IUPAC Name(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
SMILESC[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCCC(=O)N2
InChIInChI=1S/C29H37N3O3/c1-29-21-25(22-9-3-2-4-10-22)32(26(29)11-5-6-12-27(33)30-29)28(34)23-13-15-24(16-14-23)35-20-19-31-17-7-8-18-31/h2-4,9-10,13-16,25-26H,5-8,11-12,17-21H2,1H3,(H,30,33)/t25-,26-,29-/m0/s1
InChIKeyLHQBXPOHSQNBRC-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 (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 with MolForge

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Related Compounds

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
(2R,3aS,8aS)-2-benzyl-1-[4-(2-methoxyethoxy)benzoyl]-3a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[3,2-b]azepin-5-one
CID 129456307
[(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
ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
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
(2R,3aS,9aS)-2-benzyl-3a-methyl-1-(pyrazine-2-carbonyl)-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110137128
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
(2S,3R)-2-(4-methylphenyl)-1-[4-(2-piperidin-1-ylethoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 110142385
4-[2-(4-oxopiperidin-1-yl)ethoxy]benzoic acid
CID 22685674

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12C[C@@H](c3ccccc3)N(C(=O)c3ccc(OCCN4CCCC4)cc3)[C@H]1CCCCC(=O)N2.
What is the InChIKey of (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?
The InChIKey is LHQBXPOHSQNBRC-ZEZDXWPOSA-N. The full InChI is InChI=1S/C29H37N3O3/c1-29-21-25(22-9-3-2-4-10-22)32(26(29)11-5-6-12-27(33)30-29)28(34)23-13-15-24(16-14-23)35-20-19-31-17-7-8-18-31/h2-4,9-10,13-16,25-26H,5-8,11-12,17-21H2,1H3,(H,30,33)/t25-,26-,29-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 110145592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).