[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C26H32N2O3 — CID 18662463

IUPAC[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C26H32N2O3/c1-19(29)31-24-11-7-10-21(16-24)26-14-15-27(2)18-22(26)12-13-23(17-26)28(3)25(30)20-8-5-4-6-9-20/h4-11,16,22-23H,12-15,17-18H2,1-3H3/t22-,23-,26+/m1/s1
InChIKeyWZJYESIMSHXFSB-PLXFJCCSSA-N
MW420.55 g/mol
LogP4.13
Rot. Bonds4

About [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 18662463) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID18662463
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1
InChIInChI=1S/C26H32N2O3/c1-19(29)31-24-11-7-10-21(16-24)26-14-15-27(2)18-22(26)12-13-23(17-26)28(3)25(30)20-8-5-4-6-9-20/h4-11,16,22-23H,12-15,17-18H2,1-3H3/t22-,23-,26+/m1/s1
InChIKeyWZJYESIMSHXFSB-PLXFJCCSSA-N
XLogP4.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 18662463) is [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2CC[C@@H](N(C)C(=O)c2ccccc2)C3)c1.
What is the InChIKey of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is WZJYESIMSHXFSB-PLXFJCCSSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-19(29)31-24-11-7-10-21(16-24)26-14-15-27(2)18-22(26)12-13-23(17-26)28(3)25(30)20-8-5-4-6-9-20/h4-11,16,22-23H,12-15,17-18H2,1-3H3/t22-,23-,26+/m1/s1.
What are the key properties of [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 420.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6R,8aS)-6-[benzoyl(methyl)amino]-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18662463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).