methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate

C13H12N2O3 — CID 137295723

IUPACmethyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c[nH]c3ccc(O)c(c23)C=N1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-4-7-5-14-9-2-3-11(16)8(6-15-10)12(7)9/h2-3,5-6,10,14,16H,4H2,1H3/t10-/m0/s1
InChIKeyKCDUPTKJIPSGOM-JTQLQIEISA-N
MW244.25 g/mol
LogP1.39
Rot. Bonds1

About methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate

methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate (PubChem CID 137295723) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate.

Molecular Properties

Compound Namemethyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate
PubChem CID137295723
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate
SMILESCOC(=O)[C@@H]1Cc2c[nH]c3ccc(O)c(c23)C=N1
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-4-7-5-14-9-2-3-11(16)8(6-15-10)12(7)9/h2-3,5-6,10,14,16H,4H2,1H3/t10-/m0/s1
InChIKeyKCDUPTKJIPSGOM-JTQLQIEISA-N
XLogP1.39
TPSA74.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate?
The IUPAC name of methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate (CID 137295723) is methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate.
What is the SMILES notation for methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate?
The canonical SMILES for methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate is COC(=O)[C@@H]1Cc2c[nH]c3ccc(O)c(c23)C=N1.
What is the InChIKey of methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate?
The InChIKey is KCDUPTKJIPSGOM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)10-4-7-5-14-9-2-3-11(16)8(6-15-10)12(7)9/h2-3,5-6,10,14,16H,4H2,1H3/t10-/m0/s1.
What are the key properties of methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate?
methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.39, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S)-7-hydroxy-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,9-pentaene-11-carboxylate is sourced from PubChem (CID 137295723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).