(4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione

C13H16N2O4 — CID 130191567

IUPAC(4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione
SMILESCCN1C[C@@H]2CC(O)c3cc(=O)c(OC)c(n32)C1=O
InChIInChI=1S/C13H16N2O4/c1-3-14-6-7-4-9(16)8-5-10(17)12(19-2)11(13(14)18)15(7)8/h5,7,9,16H,3-4,6H2,1-2H3/t7-,9?/m0/s1
InChIKeyYOPIQYJEMFZPIA-JAVCKPHESA-N
MW264.28 g/mol
LogP0.31
Rot. Bonds2

About (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione

(4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione (PubChem CID 130191567) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione.

Molecular Properties

Compound Name(4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione
PubChem CID130191567
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione
SMILESCCN1C[C@@H]2CC(O)c3cc(=O)c(OC)c(n32)C1=O
InChIInChI=1S/C13H16N2O4/c1-3-14-6-7-4-9(16)8-5-10(17)12(19-2)11(13(14)18)15(7)8/h5,7,9,16H,3-4,6H2,1-2H3/t7-,9?/m0/s1
InChIKeyYOPIQYJEMFZPIA-JAVCKPHESA-N
XLogP0.31
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
The IUPAC name of (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione (CID 130191567) is (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione.
What is the SMILES notation for (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
The canonical SMILES for (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione is CCN1C[C@@H]2CC(O)c3cc(=O)c(OC)c(n32)C1=O.
What is the InChIKey of (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
The InChIKey is YOPIQYJEMFZPIA-JAVCKPHESA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-14-6-7-4-9(16)8-5-10(17)12(19-2)11(13(14)18)15(7)8/h5,7,9,16H,3-4,6H2,1-2H3/t7-,9?/m0/s1.
What are the key properties of (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione?
(4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione has a molecular weight of 264.28 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-ethyl-2-hydroxy-9-methoxy-6,12-diazatricyclo[6.3.1.04,12]dodeca-1(11),8-diene-7,10-dione is sourced from PubChem (CID 130191567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).