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

C23H33N3O3 — CID 110136351

IUPAC1-[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
SMILESCN1CCCCC[C@@H]2[C@@H]1CCN2C(=O)c1ccccc1OCCN1CCCC1=O
InChIInChI=1S/C23H33N3O3/c1-24-13-6-2-3-9-20-19(24)12-15-26(20)23(28)18-8-4-5-10-21(18)29-17-16-25-14-7-11-22(25)27/h4-5,8,10,19-20H,2-3,6-7,9,11-17H2,1H3/t19-,20+/m0/s1
InChIKeyVXYSKJWWMAZMBU-VQTJNVASSA-N
MW399.54 g/mol
LogP2.78
Rot. Bonds5

About 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

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 (PubChem CID 110136351) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID110136351
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC Name1-[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
SMILESCN1CCCCC[C@@H]2[C@@H]1CCN2C(=O)c1ccccc1OCCN1CCCC1=O
InChIInChI=1S/C23H33N3O3/c1-24-13-6-2-3-9-20-19(24)12-15-26(20)23(28)18-8-4-5-10-21(18)29-17-16-25-14-7-11-22(25)27/h4-5,8,10,19-20H,2-3,6-7,9,11-17H2,1H3/t19-,20+/m0/s1
InChIKeyVXYSKJWWMAZMBU-VQTJNVASSA-N
XLogP2.78
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCCC[C@@H]2[C@@H]1CCN2C(=O)c1ccccc1OCCN1CCCC1=O.
What is the InChIKey of 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?
The InChIKey is VXYSKJWWMAZMBU-VQTJNVASSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-24-13-6-2-3-9-20-19(24)12-15-26(20)23(28)18-8-4-5-10-21(18)29-17-16-25-14-7-11-22(25)27/h4-5,8,10,19-20H,2-3,6-7,9,11-17H2,1H3/t19-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.54 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110136351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).