(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H29N7OS2 — CID 26370611

IUPAC(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1
InChIInChI=1S/C22H29N7OS2/c30-19-3-1-2-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-4-8-31-9-5-26)23-21(25-22)27-6-10-32-11-7-27/h1-3,16-17H,4-15H2/t16-,17+/m1/s1
InChIKeyGVHJEPXIVNDBHV-SJORKVTESA-N
MW471.66 g/mol
LogP1.76
Rot. Bonds3

About (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 26370611) has the molecular formula C22H29N7OS2 and a molecular weight of 471.66 g/mol. Its IUPAC name is (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID26370611
Molecular FormulaC22H29N7OS2
Molecular Weight471.66 g/mol
Exact Mass471.19
IUPAC Name(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1
InChIInChI=1S/C22H29N7OS2/c30-19-3-1-2-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-4-8-31-9-5-26)23-21(25-22)27-6-10-32-11-7-27/h1-3,16-17H,4-15H2/t16-,17+/m1/s1
InChIKeyGVHJEPXIVNDBHV-SJORKVTESA-N
XLogP1.76
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.66
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one with MolForge

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Related Compounds

11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
11-[4-chloro-6-(4-chloroanilino)-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4915955
2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
2-[2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 70767572
(1S,9S)-11-(4-pyridin-3-ylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 72879253
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
[2-methyl-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1H-1,2,4-triazol-5-ylidene]-dioxidoazanium
CID 163173568
11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3804665
(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6568069
(1S,9S)-11-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50953502
(1S,9R)-11-[4-(4-chloroanilino)-6-ethoxy-1,3,5-triazin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26524925

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 26370611) is (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@@H]1C[C@H]2CN(c2nc(N3CCSCC3)nc(N3CCSCC3)n2)C1.
What is the InChIKey of (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is GVHJEPXIVNDBHV-SJORKVTESA-N. The full InChI is InChI=1S/C22H29N7OS2/c30-19-3-1-2-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-4-8-31-9-5-26)23-21(25-22)27-6-10-32-11-7-27/h1-3,16-17H,4-15H2/t16-,17+/m1/s1.
What are the key properties of (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 471.66 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 26370611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).