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

C19H20N4O2S — CID 56854621

IUPAC(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN12
InChIInChI=1S/C19H20N4O2S/c24-18-16-10-21(7-8-22(16)19(25)17-11-26-12-23(17)18)9-13-3-1-5-15-14(13)4-2-6-20-15/h1-6,16-17H,7-12H2/t16-,17+/m1/s1
InChIKeyAQPKKTNWRFVKLN-SJORKVTESA-N
MW368.46 g/mol
LogP1.16
Rot. Bonds2

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

(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (PubChem CID 56854621) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.

Molecular Properties

Compound Name(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
PubChem CID56854621
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Name(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
SMILESO=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN12
InChIInChI=1S/C19H20N4O2S/c24-18-16-10-21(7-8-22(16)19(25)17-11-26-12-23(17)18)9-13-3-1-5-15-14(13)4-2-6-20-15/h1-6,16-17H,7-12H2/t16-,17+/m1/s1
InChIKeyAQPKKTNWRFVKLN-SJORKVTESA-N
XLogP1.16
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
(3S,5S,9S)-5-(quinolin-5-ylmethylamino)-1,7-diazatricyclo[7.3.0.03,7]dodecane-2,8-dione
CID 126461972
2-[(2S)-1-cyclopentyl-4-(quinolin-5-ylmethyl)piperazin-2-yl]ethanol
CID 28955815
4-(quinolin-5-ylmethyl)-1,4-oxazepane
CID 29183639
2-(quinolin-3-ylmethyl)-8-(quinolin-8-ylmethyl)-6,7,9,9a-tetrahydro-3H-pyrazino[1,2-a]pyrazine-1,4-dione
CID 171398183
(3R,4R)-4-(4-methylpiperazin-1-yl)-1-(quinolin-5-ylmethyl)piperidin-3-ol
CID 45252313
5-[[3-(2-fluorophenoxy)azetidin-1-yl]methyl]quinoline
CID 74238263
(7S,9aR)-7-[(1R)-1-hydroxyethyl]-2-(quinolin-8-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56859833
2-(3,4-dichlorophenyl)-4-(quinolin-5-ylmethyl)morpholine
CID 56868827
1-(quinolin-4-ylmethyl)piperidin-4-one
CID 79235169

Frequently Asked Questions

What is the IUPAC name of (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The IUPAC name of (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione (CID 56854621) is (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione.
What is the SMILES notation for (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The canonical SMILES for (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is O=C1[C@@H]2CSCN2C(=O)[C@H]2CN(Cc3cccc4ncccc34)CCN12.
What is the InChIKey of (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
The InChIKey is AQPKKTNWRFVKLN-SJORKVTESA-N. The full InChI is InChI=1S/C19H20N4O2S/c24-18-16-10-21(7-8-22(16)19(25)17-11-26-12-23(17)18)9-13-3-1-5-15-14(13)4-2-6-20-15/h1-6,16-17H,7-12H2/t16-,17+/m1/s1.
What are the key properties of (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione?
(3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione has a molecular weight of 368.46 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9R)-11-(quinolin-5-ylmethyl)-5-thia-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione is sourced from PubChem (CID 56854621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).