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

C36H44N2O5S — CID 70219601

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

N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 70219601) has the molecular formula C36H44N2O5S and a molecular weight of 616.82 g/mol. Its IUPAC name is N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
• PubChem CID: 70219601
• Molecular Formula: C36H44N2O5S
• Molecular Weight: 616.82 g/mol
• Exact Mass: 616.30
• IUPAC Name: N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
• SMILES: COc1ccc2c3c1OC1C(N(CC(C)C)S(=O)(=O)Cc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
• InChI: InChI=1S/C36H44N2O5S/c1-25(2)23-38(44(40,41)24-27-12-8-5-9-13-27)29-16-18-36(39)31-22-28-14-15-30(42-3)33-32(28)35(36,34(29)43-33)19-21-37(31)20-17-26-10-6-4-7-11-26/h4-15,25,29,31,34,39H,16-24H2,1-3H3/t29?,31-,34?,35+,36-/m1/s1
• InChIKey: UNBFEZZOAGSZDT-KOHHBRMASA-N
• XLogP: 4.95
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.82
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?

The IUPAC name of N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 70219601) is N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

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

The canonical SMILES for N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is COc1ccc2c3c1OC1C(N(CC(C)C)S(=O)(=O)Cc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314.

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

The InChIKey is UNBFEZZOAGSZDT-KOHHBRMASA-N. The full InChI is InChI=1S/C36H44N2O5S/c1-25(2)23-38(44(40,41)24-27-12-8-5-9-13-27)29-16-18-36(39)31-22-28-14-15-30(42-3)33-32(28)35(36,34(29)43-33)19-21-37(31)20-17-26-10-6-4-7-11-26/h4-15,25,29,31,34,39H,16-24H2,1-3H3/t29?,31-,34?,35+,36-/m1/s1.

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

N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 616.82 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 70219601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).