[(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

C33H36N2O4 — CID 10301794

About [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate

[(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 10301794) has the molecular formula C33H36N2O4 and a molecular weight of 524.66 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• PubChem CID: 10301794
• Molecular Formula: C33H36N2O4
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.27
• IUPAC Name: [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
• SMILES: CC(=O)Oc1ccc2c3c1O[C@H]1C(N(C)c4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
• InChI: InChI=1S/C33H36N2O4/c1-22(36)38-27-14-13-24-21-28-33(37)17-15-26(34(2)25-11-7-4-8-12-25)31-32(33,29(24)30(27)39-31)18-20-35(28)19-16-23-9-5-3-6-10-23/h3-14,26,28,31,37H,15-21H2,1-2H3/t26?,28-,31+,32+,33-/m1/s1
• InChIKey: QSMOMWLEWPQDRD-UYPOEZLGSA-N
• XLogP: 4.51
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
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 [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 10301794) is [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1C(N(C)c4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314.

What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

The InChIKey is QSMOMWLEWPQDRD-UYPOEZLGSA-N. The full InChI is InChI=1S/C33H36N2O4/c1-22(36)38-27-14-13-24-21-28-33(37)17-15-26(34(2)25-11-7-4-8-12-25)31-32(33,29(24)30(27)39-31)18-20-35(28)19-16-23-9-5-3-6-10-23/h3-14,26,28,31,37H,15-21H2,1-2H3/t26?,28-,31+,32+,33-/m1/s1.

What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?

[(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 524.66 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-7-(N-methylanilino)-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 10301794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).