methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate

C17H19NO4 — CID 139716694

IUPACmethyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
SMILESC/C=C1\C2CC(=O)CC1(C(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C17H19NO4/c1-4-12-10-7-11(19)9-17(12,16(20)22-3)13-5-6-15(21-2)18-14(13)8-10/h4-6,10H,7-9H2,1-3H3/b12-4+
InChIKeyGEMSMPZEAPXYST-UUILKARUSA-N
MW301.34 g/mol
LogP1.98
Rot. Bonds2

About methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate

methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate (PubChem CID 139716694) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate.

Molecular Properties

Compound Namemethyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
PubChem CID139716694
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Namemethyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
SMILESC/C=C1\C2CC(=O)CC1(C(=O)OC)c1ccc(OC)nc1C2
InChIInChI=1S/C17H19NO4/c1-4-12-10-7-11(19)9-17(12,16(20)22-3)13-5-6-15(21-2)18-14(13)8-10/h4-6,10H,7-9H2,1-3H3/b12-4+
InChIKeyGEMSMPZEAPXYST-UUILKARUSA-N
XLogP1.98
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
methyl (1S,9S)-13-(2-ethoxy-2-oxoethylidene)-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 10043874
N-[(13E)-13-ethylidene-5-methoxy-11-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-1-yl]-methylboronamidic acid
CID 20676723
methyl N-[(1S,9S)-13-ethylidene-5-methoxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]carbamate
CID 10424872
methyl (1S,9R)-11-methyl-13-oxo-5-propan-2-yloxy-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 102455316
[(1R,13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-1-yl]azanide
CID 140709036
(13E)-13-ethylidene-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carbonitrile
CID 173470588
methyl (1S,9S,13R)-13-cyano-5-methoxy-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene-1-carboxylate
CID 10108711
methyl (5aS,9aS)-2-methoxy-7-oxo-5a,6,8,9-tetrahydro-5H-pyrido[3,2-b]indole-9a-carboxylate
CID 54763426
3-hydroxy-6-methoxy-3,4-dihydro-1H-1,5-naphthyridin-2-one
CID 53414723
methyl N-(2,6-dimethoxy-5-methyl-7,8-dihydro-6H-quinolin-5-yl)carbamate
CID 15478789
methyl (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
CID 10827186

Frequently Asked Questions

What is the IUPAC name of methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The IUPAC name of methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate (CID 139716694) is methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate.
What is the SMILES notation for methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The canonical SMILES for methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate is C/C=C1\C2CC(=O)CC1(C(=O)OC)c1ccc(OC)nc1C2.
What is the InChIKey of methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
The InChIKey is GEMSMPZEAPXYST-UUILKARUSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-12-10-7-11(19)9-17(12,16(20)22-3)13-5-6-15(21-2)18-14(13)8-10/h4-6,10H,7-9H2,1-3H3/b12-4+.
What are the key properties of methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate?
methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate is sourced from PubChem (CID 139716694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).