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

C38H40N2O4 — CID 20639393

About [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-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-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (PubChem CID 20639393) has the molecular formula C38H40N2O4 and a molecular weight of 588.75 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-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-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• PubChem CID: 20639393
• Molecular Formula: C38H40N2O4
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.30
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate
• SMILES: CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)C(=O)C#Cc5ccc(C)c(C)c5)[C@H](O2)[C@]34CCN1CCc1ccccc1
• InChI: InChI=1S/C38H40N2O4/c1-24-10-11-28(22-25(24)2)12-17-35(42)39(4)31-14-13-30-32-23-29-33(43-26(3)41)15-16-34-36(29)38(30,37(31)44-34)19-21-40(32)20-18-27-8-6-5-7-9-27/h5-11,15-16,22,30-32,37H,13-14,18-21,23H2,1-4H3/t30-,31+,32+,37-,38-/m0/s1
• InChIKey: PNVWRGMVISSELA-REKGBEETSA-N
• XLogP: 5.39
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-methylamino]-3-(2-phenylethyl)-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-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 20639393) is [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-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-methylamino]-3-(2-phenylethyl)-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-methylamino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate is CC(=O)Oc1ccc2c3c1C[C@@H]1[C@@H]4CC[C@@H](N(C)C(=O)C#Cc5ccc(C)c(C)c5)[C@H](O2)[C@]34CCN1CCc1ccccc1.

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

The InChIKey is PNVWRGMVISSELA-REKGBEETSA-N. The full InChI is InChI=1S/C38H40N2O4/c1-24-10-11-28(22-25(24)2)12-17-35(42)39(4)31-14-13-30-32-23-29-33(43-26(3)41)15-16-34-36(29)38(30,37(31)44-34)19-21-40(32)20-18-27-8-6-5-7-9-27/h5-11,15-16,22,30-32,37H,13-14,18-21,23H2,1-4H3/t30-,31+,32+,37-,38-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[3-(3,4-dimethylphenyl)prop-2-ynoyl-methylamino]-3-(2-phenylethyl)-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-methylamino]-3-(2-phenylethyl)-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 588.75 g/mol, XLogP of 5.39, 5 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-methylamino]-3-(2-phenylethyl)-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 20639393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).