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

C36H38Cl2N2O5 — CID 70221225

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

[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70221225) has the molecular formula C36H38Cl2N2O5 and a molecular weight of 649.62 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• PubChem CID: 70221225
• Molecular Formula: C36H38Cl2N2O5
• Molecular Weight: 649.62 g/mol
• Exact Mass: 648.22
• IUPAC Name: [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
• InChI: InChI=1S/C36H38Cl2N2O5/c1-22(41)45-36-15-13-28(39(2)31(42)20-24-9-11-26(37)27(38)19-24)34-35(36)16-18-40(17-14-23-7-5-4-6-8-23)30(36)21-25-10-12-29(43-3)33(44-34)32(25)35/h4-12,19,28,30,34H,13-18,20-21H2,1-3H3/t28-,30-,34+,35+,36-/m1/s1
• InChIKey: DLLNNJLIIHWTMU-VTEORPDTSA-N
• XLogP: 6.04
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The IUPAC name of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70221225) is [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

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

The canonical SMILES for [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(OC(C)=O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314.

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

The InChIKey is DLLNNJLIIHWTMU-VTEORPDTSA-N. The full InChI is InChI=1S/C36H38Cl2N2O5/c1-22(41)45-36-15-13-28(39(2)31(42)20-24-9-11-26(37)27(38)19-24)34-35(36)16-18-40(17-14-23-7-5-4-6-8-23)30(36)21-25-10-12-29(43-3)33(44-34)32(25)35/h4-12,19,28,30,34H,13-18,20-21H2,1-3H3/t28-,30-,34+,35+,36-/m1/s1.

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

[(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 649.62 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 70221225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).