methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate

C18H21NO3 — CID 14313240

About methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate

methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate (PubChem CID 14313240) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
• PubChem CID: 14313240
• Molecular Formula: C18H21NO3
• Molecular Weight: 299.37 g/mol
• Exact Mass: 299.15
• IUPAC Name: methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
• SMILES: C/C=C1/C2C=C(C)CC1(C(=O)OC)c1ccc(OC)nc1C2
• InChI: InChI=1S/C18H21NO3/c1-5-13-12-8-11(2)10-18(13,17(20)22-4)14-6-7-16(21-3)19-15(14)9-12/h5-8,12H,9-10H2,1-4H3/b13-5-
• InChIKey: HYPRSWDGWDBYQC-ACAGNQJTSA-N
• XLogP: 2.97
• TPSA: 48.42 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	299.37
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	0
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 methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?

The IUPAC name of methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate (CID 14313240) is methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate.

What is the SMILES notation for methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?

The canonical SMILES for methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate is C/C=C1/C2C=C(C)CC1(C(=O)OC)c1ccc(OC)nc1C2.

What is the InChIKey of methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?

The InChIKey is HYPRSWDGWDBYQC-ACAGNQJTSA-N. The full InChI is InChI=1S/C18H21NO3/c1-5-13-12-8-11(2)10-18(13,17(20)22-4)14-6-7-16(21-3)19-15(14)9-12/h5-8,12H,9-10H2,1-4H3/b13-5-.

What are the key properties of methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate?

methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13Z)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate is sourced from PubChem (CID 14313240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).