[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C32H36N2O5 — CID 70336883

About [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 70336883) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

• Compound Name: [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• PubChem CID: 70336883
• Molecular Formula: C32H36N2O5
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.26
• IUPAC Name: [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
• SMILES: CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)c2ccc4ccccc4c2)C3)c1
• InChI: InChI=1S/C32H36N2O5/c1-21(35)38-28-11-7-10-26(17-28)32-14-15-33(3)20-29(32)30(39-22(2)36)18-27(19-32)34(4)31(37)25-13-12-23-8-5-6-9-24(23)16-25/h5-13,16-17,27,29-30H,14-15,18-20H2,1-4H3/t27-,29+,30?,32+/m1/s1
• InChIKey: NOBRQLBLBGRXQI-VUUUDBHESA-N
• XLogP: 4.82
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The IUPAC name of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 70336883) is [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

What is the SMILES notation for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The canonical SMILES for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@@H](N(C)C(=O)c2ccc4ccccc4c2)C3)c1.

What is the InChIKey of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

The InChIKey is NOBRQLBLBGRXQI-VUUUDBHESA-N. The full InChI is InChI=1S/C32H36N2O5/c1-21(35)38-28-11-7-10-26(17-28)32-14-15-33(3)20-29(32)30(39-22(2)36)18-27(19-32)34(4)31(37)25-13-12-23-8-5-6-9-24(23)16-25/h5-13,16-17,27,29-30H,14-15,18-20H2,1-4H3/t27-,29+,30?,32+/m1/s1.

What are the key properties of [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?

[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 528.65 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[methyl(naphthalene-2-carbonyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 70336883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).