N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

C37H42Cl2N2O4 — CID 70221538

About N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide

N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (PubChem CID 70221538) has the molecular formula C37H42Cl2N2O4 and a molecular weight of 649.66 g/mol. Its IUPAC name is N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

Molecular Properties

• Compound Name: N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• PubChem CID: 70221538
• Molecular Formula: C37H42Cl2N2O4
• Molecular Weight: 649.66 g/mol
• Exact Mass: 648.25
• IUPAC Name: N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
• SMILES: COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314
• InChI: InChI=1S/C37H42Cl2N2O4/c1-23(2)22-41(32(42)20-25-9-11-27(38)28(39)19-25)29-13-15-37(43)31-21-26-10-12-30(44-3)34-33(26)36(37,35(29)45-34)16-18-40(31)17-14-24-7-5-4-6-8-24/h4-12,19,23,29,31,35,43H,13-18,20-22H2,1-3H3/t29-,31-,35+,36+,37-/m1/s1
• InChIKey: XNJVETNDBWXCDG-AHBUQXLLSA-N
• XLogP: 6.49
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.66
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The IUPAC name of N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide (CID 70221538) is N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide.

What is the SMILES notation for N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The canonical SMILES for N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is COc1ccc2c3c1O[C@H]1[C@H](N(CC(C)C)C(=O)Cc4ccc(Cl)c(Cl)c4)CC[C@@]4(O)[C@@H](C2)N(CCc2ccccc2)CC[C@]314.

What is the InChIKey of N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

The InChIKey is XNJVETNDBWXCDG-AHBUQXLLSA-N. The full InChI is InChI=1S/C37H42Cl2N2O4/c1-23(2)22-41(32(42)20-25-9-11-27(38)28(39)19-25)29-13-15-37(43)31-21-26-10-12-30(44-3)34-33(26)36(37,35(29)45-34)16-18-40(31)17-14-24-7-5-4-6-8-24/h4-12,19,23,29,31,35,43H,13-18,20-22H2,1-3H3/t29-,31-,35+,36+,37-/m1/s1.

What are the key properties of N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide?

N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide has a molecular weight of 649.66 g/mol, XLogP of 6.49, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aS,7R,7aR,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]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 70221538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).