[2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

C40H44N2O5 — CID 57048186

About [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate

[2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (PubChem CID 57048186) has the molecular formula C40H44N2O5 and a molecular weight of 632.80 g/mol. Its IUPAC name is [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

Molecular Properties

• Compound Name: [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• PubChem CID: 57048186
• Molecular Formula: C40H44N2O5
• Molecular Weight: 632.80 g/mol
• Exact Mass: 632.33
• IUPAC Name: [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C#Cc4ccccc4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341
• InChI: InChI=1S/C40H44N2O5/c1-26(2)24-42(36(44)20-15-28-11-7-5-8-12-28)32-18-17-31-33-23-30-16-19-34(45-4)38-37(30)40(31,39(32)47-38)21-22-41(33)25-35(46-27(3)43)29-13-9-6-10-14-29/h5-14,16,19,26,31-33,35,39H,17-18,21-25H2,1-4H3/t31-,32+,33+,35?,39-,40-/m0/s1
• InChIKey: JPUQCKWBIBQXPG-SUNLYUGQSA-N
• XLogP: 5.94
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.80
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The IUPAC name of [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57048186) is [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate.

What is the SMILES notation for [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The canonical SMILES for [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)C#Cc4ccccc4)CC[C@H]4[C@@H](C2)N(CC(OC(C)=O)c2ccccc2)CC[C@@]341.

What is the InChIKey of [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

The InChIKey is JPUQCKWBIBQXPG-SUNLYUGQSA-N. The full InChI is InChI=1S/C40H44N2O5/c1-26(2)24-42(36(44)20-15-28-11-7-5-8-12-28)32-18-17-31-33-23-30-16-19-34(45-4)38-37(30)40(31,39(32)47-38)21-22-41(33)25-35(46-27(3)43)29-13-9-6-10-14-29/h5-14,16,19,26,31-33,35,39H,17-18,21-25H2,1-4H3/t31-,32+,33+,35?,39-,40-/m0/s1.

What are the key properties of [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate?

[2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate has a molecular weight of 632.80 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,4aR,7R,7aR,12bS)-9-methoxy-7-[2-methylpropyl(3-phenylprop-2-ynoyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is sourced from PubChem (CID 57048186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).