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

C30H38Cl2N2O4 — CID 67728243

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

[3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728243) has the molecular formula C30H38Cl2N2O4 and a molecular weight of 561.55 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 67728243
• Molecular Formula: C30H38Cl2N2O4
• Molecular Weight: 561.55 g/mol
• Exact Mass: 560.22
• IUPAC Name: [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(O)C[C@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
• InChI: InChI=1S/C30H38Cl2N2O4/c1-19(2)17-34(29(37)13-21-8-9-26(31)27(32)12-21)23-15-28(36)25-18-33(4)11-10-30(25,16-23)22-6-5-7-24(14-22)38-20(3)35/h5-9,12,14,19,23,25,28,36H,10-11,13,15-18H2,1-4H3/t23-,25-,28?,30-/m0/s1
• InChIKey: GWTWSDUNDZWZLJ-ZFSUKVCLSA-N
• XLogP: 5.36
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728243) is [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-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-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-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]2C(O)C[C@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.

What is the InChIKey of [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is GWTWSDUNDZWZLJ-ZFSUKVCLSA-N. The full InChI is InChI=1S/C30H38Cl2N2O4/c1-19(2)17-34(29(37)13-21-8-9-26(31)27(32)12-21)23-15-28(36)25-18-33(4)11-10-30(25,16-23)22-6-5-7-24(14-22)38-20(3)35/h5-9,12,14,19,23,25,28,36H,10-11,13,15-18H2,1-4H3/t23-,25-,28?,30-/m0/s1.

What are the key properties of [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 561.55 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).