methyl 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

About methyl 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 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 3461017) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl 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 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	3461017
Molecular Formula	C18H22N2O5
Molecular Weight	346.38 g/mol
Exact Mass	346.15
IUPAC Name	methyl 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)NC2c3cccc(OCC)c3OC1(C)C2C(=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)
InChIKey	YGPQEPIZTCXYKS-UHFFFAOYSA-N
XLogP	2.24
TPSA	77.10 Å²
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl 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 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 3461017) is methyl 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 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 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)NC2c3cccc(OCC)c3OC1(C)C2C(=O)OC.

What is the InChIKey of methyl 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-UHFFFAOYSA-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).

What are the key properties of methyl 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 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 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 3461017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).