ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate

C15H17N3O3 — CID 67237184

IUPACethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1ccc2cc3n(c2n1)[C@@H](C)[C@H](C)NC3=O
InChIInChI=1S/C15H17N3O3/c1-4-21-15(20)11-6-5-10-7-12-14(19)16-8(2)9(3)18(12)13(10)17-11/h5-9H,4H2,1-3H3,(H,16,19)/t8-,9-/m0/s1
InChIKeyQOPHIEMRXKVJBI-IUCAKERBSA-N
MW287.32 g/mol
LogP1.91
Rot. Bonds2

About ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate

ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate (PubChem CID 67237184) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
PubChem CID67237184
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Nameethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1ccc2cc3n(c2n1)[C@@H](C)[C@H](C)NC3=O
InChIInChI=1S/C15H17N3O3/c1-4-21-15(20)11-6-5-10-7-12-14(19)16-8(2)9(3)18(12)13(10)17-11/h5-9H,4H2,1-3H3,(H,16,19)/t8-,9-/m0/s1
InChIKeyQOPHIEMRXKVJBI-IUCAKERBSA-N
XLogP1.91
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
The IUPAC name of ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate (CID 67237184) is ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate is CCOC(=O)c1ccc2cc3n(c2n1)[C@@H](C)[C@H](C)NC3=O.
What is the InChIKey of ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
The InChIKey is QOPHIEMRXKVJBI-IUCAKERBSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-4-21-15(20)11-6-5-10-7-12-14(19)16-8(2)9(3)18(12)13(10)17-11/h5-9H,4H2,1-3H3,(H,16,19)/t8-,9-/m0/s1.
What are the key properties of ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate?
ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12S,13S)-12,13-dimethyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 67237184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).