methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C18H22N2O5 — CID 6953408

About methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 6953408) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 6953408
• Molecular Formula: C18H22N2O5
• Molecular Weight: 346.38 g/mol
• Exact Mass: 346.15
• IUPAC Name: methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: C=CCN1C(=O)N[C@H]2c3cccc(OCC)c3O[C@@]1(C)[C@H]2C(=O)OC
• InChI: InChI=1S/C18H22N2O5/c1-5-10-20-17(22)19-14-11-8-7-9-12(24-6-2)15(11)25-18(20,3)13(14)16(21)23-4/h5,7-9,13-14H,1,6,10H2,2-4H3,(H,19,22)/t13-,14+,18+/m1/s1
• InChIKey: YGPQEPIZTCXYKS-GLJUWKHASA-N
• XLogP: 2.24
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.38
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The IUPAC name of methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 6953408) is methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

What is the SMILES notation for methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The canonical SMILES for methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is C=CCN1C(=O)N[C@H]2c3cccc(OCC)c3O[C@@]1(C)[C@H]2C(=O)OC.

What is the InChIKey of methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is YGPQEPIZTCXYKS-GLJUWKHASA-N. The full InChI is InChI=1S/C18H22N2O5/c1-5-10-20-17(22)19-14-11-8-7-9-12(24-6-2)15(11)25-18(20,3)13(14)16(21)23-4/h5,7-9,13-14H,1,6,10H2,2-4H3,(H,19,22)/t13-,14+,18+/m1/s1.

What are the key properties of methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,9S,13S)-6-ethoxy-9-methyl-11-oxo-10-prop-2-enyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 6953408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).