7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

C21H24N2O3 — CID 89027289

About 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide

7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (PubChem CID 89027289) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

Molecular Properties

• Compound Name: 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• PubChem CID: 89027289
• Molecular Formula: C21H24N2O3
• Molecular Weight: 352.43 g/mol
• Exact Mass: 352.18
• IUPAC Name: 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
• SMILES: C=CCN1CCC23c4c5ccc(C(N)=O)c4OC2C(OC)C=CC3C1C5
• InChI: InChI=1S/C21H24N2O3/c1-3-9-23-10-8-21-14-6-7-16(25-2)19(21)26-18-13(20(22)24)5-4-12(17(18)21)11-15(14)23/h3-7,14-16,19H,1,8-11H2,2H3,(H2,22,24)
• InChIKey: JBIPVOLROXQSAD-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	352.43
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The IUPAC name of 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide (CID 89027289) is 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide.

What is the SMILES notation for 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The canonical SMILES for 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is C=CCN1CCC23c4c5ccc(C(N)=O)c4OC2C(OC)C=CC3C1C5.

What is the InChIKey of 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

The InChIKey is JBIPVOLROXQSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-3-9-23-10-8-21-14-6-7-16(25-2)19(21)26-18-13(20(22)24)5-4-12(17(18)21)11-15(14)23/h3-7,14-16,19H,1,8-11H2,2H3,(H2,22,24).

What are the key properties of 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide?

7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide has a molecular weight of 352.43 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide is sourced from PubChem (CID 89027289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).