(1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide

C13H14N2O6 — CID 162843718

IUPAC(1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide
SMILES[H]/N=C1\C(=O)C2=C(C(O)=C1C(N)=O)[C@H]1C[C@H](O)[C@]2(O)[C@@H](C)O1
InChIInChI=1S/C13H14N2O6/c1-3-13(20)5(16)2-4(21-3)6-8(13)11(18)9(14)7(10(6)17)12(15)19/h3-5,14,16-17,20H,2H2,1H3,(H2,15,19)/b14-9-/t3-,4-,5+,13-/m1/s1
InChIKeyXGXZRIYLDVKOFX-ASOYISQKSA-N
MW294.26 g/mol
LogP-1.53
Rot. Bonds1

About (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide

(1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide (PubChem CID 162843718) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide.

Molecular Properties

Compound Name(1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide
PubChem CID162843718
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name(1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide
SMILES[H]/N=C1\C(=O)C2=C(C(O)=C1C(N)=O)[C@H]1C[C@H](O)[C@]2(O)[C@@H](C)O1
InChIInChI=1S/C13H14N2O6/c1-3-13(20)5(16)2-4(21-3)6-8(13)11(18)9(14)7(10(6)17)12(15)19/h3-5,14,16-17,20H,2H2,1H3,(H2,15,19)/b14-9-/t3-,4-,5+,13-/m1/s1
InChIKeyXGXZRIYLDVKOFX-ASOYISQKSA-N
XLogP-1.53
TPSA153.93 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 5-1.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide?
The IUPAC name of (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide (CID 162843718) is (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide.
What is the SMILES notation for (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide?
The canonical SMILES for (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide is [H]/N=C1\C(=O)C2=C(C(O)=C1C(N)=O)[C@H]1C[C@H](O)[C@]2(O)[C@@H](C)O1.
What is the InChIKey of (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide?
The InChIKey is XGXZRIYLDVKOFX-ASOYISQKSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-3-13(20)5(16)2-4(21-3)6-8(13)11(18)9(14)7(10(6)17)12(15)19/h3-5,14,16-17,20H,2H2,1H3,(H2,15,19)/b14-9-/t3-,4-,5+,13-/m1/s1.
What are the key properties of (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide?
(1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide has a molecular weight of 294.26 g/mol, XLogP of -1.53, 1 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,10R,11S)-1,6,11-trihydroxy-4-imino-10-methyl-3-oxo-9-oxatricyclo[6.2.2.02,7]dodeca-2(7),5-diene-5-carboxamide is sourced from PubChem (CID 162843718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).