[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

C36H42N2O4 — CID 20639110

About [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate

[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 20639110) has the molecular formula C36H42N2O4 and a molecular weight of 566.74 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

Molecular Properties

• Compound Name: [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 20639110
• Molecular Formula: C36H42N2O4
• Molecular Weight: 566.74 g/mol
• Exact Mass: 566.31
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4C[C@@H]1[C@@H]2CC[C@@H](N(CC(C)C)C(=O)C#Cc1ccc(C)c(C)c1)[C@@H]3O5
• InChI: InChI=1S/C36H42N2O4/c1-7-17-37-18-16-36-28-11-12-29(38(21-22(2)3)33(40)15-10-26-9-8-23(4)24(5)19-26)35(36)42-32-14-13-31(41-25(6)39)27(34(32)36)20-30(28)37/h7-9,13-14,19,22,28-30,35H,1,11-12,16-18,20-21H2,2-6H3/t28-,29+,30+,35-,36-/m0/s1
• InChIKey: ZKJQKUGFTKNPDL-YEAHYAFESA-N
• XLogP: 5.36
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.74
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 20639110) is [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate.

What is the SMILES notation for [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The canonical SMILES for [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is C=CCN1CC[C@@]23c4c5ccc(OC(C)=O)c4C[C@@H]1[C@@H]2CC[C@@H](N(CC(C)C)C(=O)C#Cc1ccc(C)c(C)c1)[C@@H]3O5.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

The InChIKey is ZKJQKUGFTKNPDL-YEAHYAFESA-N. The full InChI is InChI=1S/C36H42N2O4/c1-7-17-37-18-16-36-28-11-12-29(38(21-22(2)3)33(40)15-10-26-9-8-23(4)24(5)19-26)35(36)42-32-14-13-31(41-25(6)39)27(34(32)36)20-30(28)37/h7-9,13-14,19,22,28-30,35H,1,11-12,16-18,20-21H2,2-6H3/t28-,29+,30+,35-,36-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate?

[(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate has a molecular weight of 566.74 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-(2-methylpropyl)amino]-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is sourced from PubChem (CID 20639110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).