(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone

C18H19NO3S — CID 171941871

IUPAC(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
SMILESO=C(c1ccc2cccnc2c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C18H19NO3S/c20-18(13-7-6-12-3-2-8-19-17(12)11-13)14-9-15-4-1-5-16(10-14)23(15,21)22/h2-3,6-8,11,14-16H,1,4-5,9-10H2
InChIKeyYONGSCJJIYPIED-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.16
Rot. Bonds2

About (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone

(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone (PubChem CID 171941871) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone.

Molecular Properties

Compound Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
PubChem CID171941871
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone
SMILESO=C(c1ccc2cccnc2c1)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C18H19NO3S/c20-18(13-7-6-12-3-2-8-19-17(12)11-13)14-9-15-4-1-5-16(10-14)23(15,21)22/h2-3,6-8,11,14-16H,1,4-5,9-10H2
InChIKeyYONGSCJJIYPIED-UHFFFAOYSA-N
XLogP3.16
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone with MolForge

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Related Compounds

quinolin-7-yl(8-thiabicyclo[3.2.1]octan-3-yl)methanone
CID 171941860
pyrrolidin-3-yl(quinolin-7-yl)methanone
CID 116568273
(4-propylcyclohexyl)-quinolin-7-ylmethanone
CID 81197348
(1-aminocyclopentyl)-quinolin-7-ylmethanone
CID 116558749
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-quinolin-5-ylmethanone
CID 171941789
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 171949677
2-methyl-2-pyrrolidin-1-yl-1-quinolin-7-ylpropan-1-one
CID 81220953
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-(4-methylpyrimidin-2-yl)methanone
CID 171950619
[5-(aminomethyl)oxolan-2-yl]-quinolin-7-ylmethanone
CID 116589113
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-imidazo[1,2-a]pyridin-6-ylmethanone
CID 171945794
(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-(4-phenylphenyl)methanone
CID 171943279
benzyl 7-(quinoline-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941877

Frequently Asked Questions

What is the IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone?
The IUPAC name of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone (CID 171941871) is (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone.
What is the SMILES notation for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone?
The canonical SMILES for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone is O=C(c1ccc2cccnc2c1)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone?
The InChIKey is YONGSCJJIYPIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(13-7-6-12-3-2-8-19-17(12)11-13)14-9-15-4-1-5-16(10-14)23(15,21)22/h2-3,6-8,11,14-16H,1,4-5,9-10H2.
What are the key properties of (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone?
(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone has a molecular weight of 329.42 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-quinolin-7-ylmethanone is sourced from PubChem (CID 171941871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).