N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

C36H38N2O3 — CID 20639422

About N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide

N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (PubChem CID 20639422) has the molecular formula C36H38N2O3 and a molecular weight of 546.71 g/mol. Its IUPAC name is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.

Molecular Properties

• Compound Name: N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
• PubChem CID: 20639422
• Molecular Formula: C36H38N2O3
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.29
• IUPAC Name: N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide
• SMILES: Cc1ccc(C#CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)cc1C
• InChI: InChI=1S/C36H38N2O3/c1-23-9-10-26(21-24(23)2)11-16-33(40)37(3)29-13-12-28-30-22-27-31(39)14-15-32-34(27)36(28,35(29)41-32)18-20-38(30)19-17-25-7-5-4-6-8-25/h4-10,14-15,21,28-30,35,39H,12-13,17-20,22H2,1-3H3/t28-,29-,30+,35-,36-/m0/s1
• InChIKey: RUUFLXRHMUDABB-YEWHAIJASA-N
• XLogP: 5.17
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?

The IUPAC name of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide (CID 20639422) is N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide.

What is the SMILES notation for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?

The canonical SMILES for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is Cc1ccc(C#CC(=O)N(C)[C@H]2CC[C@H]3[C@H]4Cc5c(O)ccc6c5[C@@]3(CCN4CCc3ccccc3)[C@H]2O6)cc1C.

What is the InChIKey of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?

The InChIKey is RUUFLXRHMUDABB-YEWHAIJASA-N. The full InChI is InChI=1S/C36H38N2O3/c1-23-9-10-26(21-24(23)2)11-16-33(40)37(3)29-13-12-28-30-22-27-31(39)14-15-32-34(27)36(28,35(29)41-32)18-20-38(30)19-17-25-7-5-4-6-8-25/h4-10,14-15,21,28-30,35,39H,12-13,17-20,22H2,1-3H3/t28-,29-,30+,35-,36-/m0/s1.

What are the key properties of N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide?

N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide has a molecular weight of 546.71 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R,4aR,7S,7aR,12bS)-11-hydroxy-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(3,4-dimethylphenyl)-N-methylprop-2-ynamide is sourced from PubChem (CID 20639422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).