(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C20H28N2O4 — CID 110136786

IUPAC(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1ccc(OCCCC(=O)N2CC[C@@H]3NC(=O)CCCC[C@H]32)cc1
InChIInChI=1S/C20H28N2O4/c1-25-15-8-10-16(11-9-15)26-14-4-7-20(24)22-13-12-17-18(22)5-2-3-6-19(23)21-17/h8-11,17-18H,2-7,12-14H2,1H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyICKFYDCDHLYAOH-ZWKOTPCHSA-N
MW360.45 g/mol
LogP2.51
Rot. Bonds6

About (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110136786) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110136786
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCOc1ccc(OCCCC(=O)N2CC[C@@H]3NC(=O)CCCC[C@H]32)cc1
InChIInChI=1S/C20H28N2O4/c1-25-15-8-10-16(11-9-15)26-14-4-7-20(24)22-13-12-17-18(22)5-2-3-6-19(23)21-17/h8-11,17-18H,2-7,12-14H2,1H3,(H,21,23)/t17-,18+/m0/s1
InChIKeyICKFYDCDHLYAOH-ZWKOTPCHSA-N
XLogP2.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-methoxyphenoxy)-1-piperazin-1-ylbutan-1-one
CID 39284680
4-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119559826
4-(4-methoxyphenoxy)-1-[3-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119487644
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-(4-methoxyphenoxy)butan-1-one
CID 119644268
4-(4-methoxyphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119394876
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-fluorophenoxy)butan-1-one
CID 119435438
1-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenoxy)butan-1-one
CID 108543863
1-[2-[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 56781703
N-[3-(cyclohexylamino)-3-oxopropyl]-4-(4-methoxyphenoxy)butanamide
CID 55951561
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-8-phenoxyoctane-1,5-dione
CID 158776453
(3aS,9aR)-1-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propanoyl]-4-[(4-methoxyphenyl)methyl]-2,3,3a,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136679

Frequently Asked Questions

What is the IUPAC name of (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110136786) is (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is COc1ccc(OCCCC(=O)N2CC[C@@H]3NC(=O)CCCC[C@H]32)cc1.
What is the InChIKey of (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is ICKFYDCDHLYAOH-ZWKOTPCHSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-25-15-8-10-16(11-9-15)26-14-4-7-20(24)22-13-12-17-18(22)5-2-3-6-19(23)21-17/h8-11,17-18H,2-7,12-14H2,1H3,(H,21,23)/t17-,18+/m0/s1.
What are the key properties of (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 360.45 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aR)-1-[4-(4-methoxyphenoxy)butanoyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110136786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).