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

C37H40N2O4 — CID 70239504

About [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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 70239504) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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: 70239504
• Molecular Formula: C37H40N2O4
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.30
• IUPAC Name: [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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=Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CCc1ccccc1
• InChI: InChI=1S/C37H40N2O4/c1-24-8-7-11-27(22-24)12-17-34(41)38(3)30-14-13-29-31-23-28-32(42-25(2)40)15-16-33-35(28)37(29,36(30)43-33)19-21-39(31)20-18-26-9-5-4-6-10-26/h4-12,15-17,22,29-31,36H,13-14,18-21,23H2,1-3H3/t29-,30+,31+,36-,37-/m0/s1
• InChIKey: NQXHKFCJQNNJEA-ZDGKCSCRSA-N
• XLogP: 5.74
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-3-(2-phenylethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl] acetate (CID 70239504) is [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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=Cc5cccc(C)c5)[C@H](O2)[C@]34CCN1CCc1ccccc1.

What is the InChIKey of [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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 NQXHKFCJQNNJEA-ZDGKCSCRSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-24-8-7-11-27(22-24)12-17-34(41)38(3)30-14-13-29-31-23-28-32(42-25(2)40)15-16-33-35(28)37(29,36(30)43-33)19-21-39(31)20-18-26-9-5-4-6-10-26/h4-12,15-17,22,29-31,36H,13-14,18-21,23H2,1-3H3/t29-,30+,31+,36-,37-/m0/s1.

What are the key properties of [(4R,4aR,7R,7aR,12bS)-7-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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 576.74 g/mol, XLogP of 5.74, 7 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-[methyl-[3-(3-methylphenyl)prop-2-enoyl]amino]-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 70239504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).