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

C38H42Cl2N2O4 — CID 57322971

About [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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 57322971) has the molecular formula C38H42Cl2N2O4 and a molecular weight of 661.67 g/mol. Its IUPAC name is [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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: 57322971
• Molecular Formula: C38H42Cl2N2O4
• Molecular Weight: 661.67 g/mol
• Exact Mass: 660.25
• IUPAC Name: [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate
• SMILES: CC(=O)OC(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H]3[C@H]1C5)c1ccccc1
• InChI: InChI=1S/C38H42Cl2N2O4/c1-23(2)21-42(35(44)19-25-12-14-29(39)30(40)18-25)31-15-13-28-32-20-27-10-7-11-33-36(27)38(28,37(31)46-33)16-17-41(32)22-34(45-24(3)43)26-8-5-4-6-9-26/h4-12,14,18,23,28,31-32,34,37H,13,15-17,19-22H2,1-3H3/t28-,31-,32+,34?,37-,38-/m0/s1
• InChIKey: RFXDFFUQVFNSHE-CIENZMJRSA-N
• XLogP: 7.43
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.67
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate (CID 57322971) is [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-1-phenylethyl] acetate is CC(=O)OC(CN1CC[C@]23c4c5cccc4O[C@H]2[C@@H](N(CC(C)C)C(=O)Cc2ccc(Cl)c(Cl)c2)CC[C@H]3[C@H]1C5)c1ccccc1.

What is the InChIKey of [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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 RFXDFFUQVFNSHE-CIENZMJRSA-N. The full InChI is InChI=1S/C38H42Cl2N2O4/c1-23(2)21-42(35(44)19-25-12-14-29(39)30(40)18-25)31-15-13-28-32-20-27-10-7-11-33-36(27)38(28,37(31)46-33)16-17-41(32)22-34(45-24(3)43)26-8-5-4-6-9-26/h4-12,14,18,23,28,31-32,34,37H,13,15-17,19-22H2,1-3H3/t28-,31-,32+,34?,37-,38-/m0/s1.

What are the key properties of [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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 661.67 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(4R,4aR,7S,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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 57322971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).