(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

C14H23N3O2S — CID 56856139

IUPAC(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCC(C)CCN1CCN2C(=O)[C@@H]3CSCN3C(=O)[C@H]2C1
InChIInChI=1S/C14H23N3O2S/c1-10(2)3-4-15-5-6-16-11(7-15)13(18)17-9-20-8-12(17)14(16)19/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyAWQAELAGGBXCEC-NEPJUHHUSA-N
MW297.42 g/mol
LogP0.46
Rot. Bonds3

About (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56856139) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56856139
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESCC(C)CCN1CCN2C(=O)[C@@H]3CSCN3C(=O)[C@H]2C1
InChIInChI=1S/C14H23N3O2S/c1-10(2)3-4-15-5-6-16-11(7-15)13(18)17-9-20-8-12(17)14(16)19/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1
InChIKeyAWQAELAGGBXCEC-NEPJUHHUSA-N
XLogP0.46
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(7S,9aR)-8-methyl-2-(3-methylbutyl)-7-(2-methylpropyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56859758
(3R,9R)-11-[(2-chlorophenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56853354
(3R,9R)-11-[(3-methoxyphenyl)methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56852930
(7S,9aR)-7-[(2S)-butan-2-yl]-2-(3-methylbutyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854048
(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56854621
(3R,9R)-11-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 56855885
3-(3-methylbutyl)-1,3-thiazolidine
CID 59761854
(7S,9aR)-7,8-dimethyl-2-(thiophen-3-ylmethyl)-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56857653
(7S,9aR)-8-methyl-7-(2-methylpropyl)-2-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
CID 56858878
ethane;4-(3-methylbutyl)thiomorpholine
CID 163260458
1-(2-fluorophenyl)sulfonyl-4-(3-methylbutyl)piperazine;hydrochloride
CID 163331835
3-ethyl-2-(3-methylbutyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 79944241

Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56856139) is (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is CC(C)CCN1CCN2C(=O)[C@@H]3CSCN3C(=O)[C@H]2C1.
What is the InChIKey of (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is AWQAELAGGBXCEC-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-10(2)3-4-15-5-6-16-11(7-15)13(18)17-9-20-8-12(17)14(16)19/h10-12H,3-9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 297.42 g/mol, XLogP of 0.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-(3-methylbutyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56856139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).