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

C35H36Cl2N2O5 — CID 70221889

About [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-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-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 70221889) has the molecular formula C35H36Cl2N2O5 and a molecular weight of 635.59 g/mol. Its IUPAC name is [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-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-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• PubChem CID: 70221889
• Molecular Formula: C35H36Cl2N2O5
• Molecular Weight: 635.59 g/mol
• Exact Mass: 634.20
• IUPAC Name: [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• SMILES: CC(=O)O[C@@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5
• InChI: InChI=1S/C35H36Cl2N2O5/c1-21(40)44-35-14-12-27(38(2)30(42)19-23-8-10-25(36)26(37)18-23)33-34(35)15-17-39(16-13-22-6-4-3-5-7-22)29(35)20-24-9-11-28(41)32(43-33)31(24)34/h3-11,18,27,29,33,41H,12-17,19-20H2,1-2H3/t27-,29-,33+,34+,35-/m1/s1
• InChIKey: BKDKSGFJBPKLHY-KMLMFMHOSA-N
• XLogP: 5.74
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.59
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
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-hydroxy-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-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 70221889) is [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-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-hydroxy-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-hydroxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is CC(=O)O[C@@]12CC[C@@H](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CCc1ccccc1)[C@@H]2C5.

What is the InChIKey of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-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 BKDKSGFJBPKLHY-KMLMFMHOSA-N. The full InChI is InChI=1S/C35H36Cl2N2O5/c1-21(40)44-35-14-12-27(38(2)30(42)19-23-8-10-25(36)26(37)18-23)33-34(35)15-17-39(16-13-22-6-4-3-5-7-22)29(35)20-24-9-11-28(41)32(43-33)31(24)34/h3-11,18,27,29,33,41H,12-17,19-20H2,1-2H3/t27-,29-,33+,34+,35-/m1/s1.

What are the key properties of [(4R,4aS,7R,7aR,12bS)-7-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-9-hydroxy-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-hydroxy-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 635.59 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 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-hydroxy-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 70221889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).