(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate

C22H28N2O4 — CID 123544213

About (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate

(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate (PubChem CID 123544213) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate.

Molecular Properties

• Compound Name: (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate
• PubChem CID: 123544213
• Molecular Formula: C22H28N2O4
• Molecular Weight: 384.48 g/mol
• Exact Mass: 384.20
• IUPAC Name: (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate
• SMILES: CC(=O)NC1CCC2C3Cc4c(C)cc(OC(C)=O)c5c4C2(CCN3C)C1O5
• InChI: InChI=1S/C22H28N2O4/c1-11-9-18(27-13(3)26)20-19-14(11)10-17-15-5-6-16(23-12(2)25)21(28-20)22(15,19)7-8-24(17)4/h9,15-17,21H,5-8,10H2,1-4H3,(H,23,25)
• InChIKey: HXCYZAAYLIMRSC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.48
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate?

The IUPAC name of (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate (CID 123544213) is (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate.

What is the SMILES notation for (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate?

The canonical SMILES for (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate is CC(=O)NC1CCC2C3Cc4c(C)cc(OC(C)=O)c5c4C2(CCN3C)C1O5.

What is the InChIKey of (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate?

The InChIKey is HXCYZAAYLIMRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-11-9-18(27-13(3)26)20-19-14(11)10-17-15-5-6-16(23-12(2)25)21(28-20)22(15,19)7-8-24(17)4/h9,15-17,21H,5-8,10H2,1-4H3,(H,23,25).

What are the key properties of (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate?

(7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate has a molecular weight of 384.48 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (7-acetamido-3,11-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl) acetate is sourced from PubChem (CID 123544213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).