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

C30H34N2O4 — CID 67728753

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

[3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728753) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• PubChem CID: 67728753
• Molecular Formula: C30H34N2O4
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.25
• IUPAC Name: [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
• SMILES: COC1C[C@H](NC(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(C)C[C@@H]12
• InChI: InChI=1S/C30H34N2O4/c1-20(33)36-26-10-6-9-24(16-26)30-13-14-32(2)19-27(30)28(35-3)17-25(18-30)31-29(34)23-12-11-21-7-4-5-8-22(21)15-23/h4-12,15-16,25,27-28H,13-14,17-19H2,1-3H3,(H,31,34)/t25-,27-,28?,30-/m0/s1
• InChIKey: LRNQLCXDUPEMLU-YAJXQAGCSA-N
• XLogP: 4.56
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	4.56
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)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The IUPAC name of [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728753) is [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

What is the SMILES notation for [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The canonical SMILES for [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is COC1C[C@H](NC(=O)c2ccc3ccccc3c2)C[C@]2(c3cccc(OC(C)=O)c3)CCN(C)C[C@@H]12.

What is the InChIKey of [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

The InChIKey is LRNQLCXDUPEMLU-YAJXQAGCSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20(33)36-26-10-6-9-24(16-26)30-13-14-32(2)19-27(30)28(35-3)17-25(18-30)31-29(34)23-12-11-21-7-4-5-8-22(21)15-23/h4-12,15-16,25,27-28H,13-14,17-19H2,1-3H3,(H,31,34)/t25-,27-,28?,30-/m0/s1.

What are the key properties of [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?

[3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 486.61 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4aR,6R,8aS)-8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).