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

C15H16N2O4 — CID 10827186

IUPACmethyl (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
SMILESCOC(=O)[C@@]12CC(C)=C[C@@H](Cc3nc(OC)ncc31)C2=O
InChIInChI=1S/C15H16N2O4/c1-8-4-9-5-11-10(7-16-14(17-11)21-3)15(6-8,12(9)18)13(19)20-2/h4,7,9H,5-6H2,1-3H3/t9-,15-/m0/s1
InChIKeyQRQKBVYZGUYKND-VFZGTOFNSA-N
MW288.30 g/mol
LogP0.99
Rot. Bonds2

About 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

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 (PubChem CID 10827186) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
PubChem CID10827186
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Namemethyl (1S,9R)-5-methoxy-11-methyl-13-oxo-4,6-diazatricyclo[7.3.1.02,7]trideca-2,4,6,10-tetraene-1-carboxylate
SMILESCOC(=O)[C@@]12CC(C)=C[C@@H](Cc3nc(OC)ncc31)C2=O
InChIInChI=1S/C15H16N2O4/c1-8-4-9-5-11-10(7-16-14(17-11)21-3)15(6-8,12(9)18)13(19)20-2/h4,7,9H,5-6H2,1-3H3/t9-,15-/m0/s1
InChIKeyQRQKBVYZGUYKND-VFZGTOFNSA-N
XLogP0.99
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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
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
methyl 3'-methyl-9'-oxospiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 85357555
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 (13E)-13-ethylidene-5-methoxy-11-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-1-carboxylate
CID 139716694
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
dimethyl 2-methoxy-7-methylidene-6,8,9,10-tetrahydro-5H-cycloocta[d]pyrimidine-5,9-dicarboxylate
CID 10519725
methyl (3aS,6aR)-6-methyl-2-oxo-1,3,4,6a-tetrahydropentalene-3a-carboxylate
CID 134922402
3-(2,4-dimethoxypyrimidin-5-yl)-8-thiabicyclo[3.2.1]octan-3-ol
CID 171954566
N-(4-cyclopropyl-2-methoxypyrimidin-5-yl)propanamide
CID 170387996
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@]12CC(C)=C[C@@H](Cc3nc(OC)ncc31)C2=O.
What is the InChIKey of 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?
The InChIKey is QRQKBVYZGUYKND-VFZGTOFNSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-8-4-9-5-11-10(7-16-14(17-11)21-3)15(6-8,12(9)18)13(19)20-2/h4,7,9H,5-6H2,1-3H3/t9-,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 288.30 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10827186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).