[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate

C27H28FN7OS — CID 135233128

IUPAC[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCC4(CCOCC4)C3)cc2c1)n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H]
InChIInChI=1S/C27H28FN7OS/c1-33-15-20(13-32-33)19-12-23(28)25(29)35(16-19)26(30)37-22-2-3-24-18(11-22)10-21(14-31-24)34-7-4-27(17-34)5-8-36-9-6-27/h2-3,10-16,29-30H,4-9,17H2,1H3/b29-25+,30-26+
InChIKeyZJPDQQVITHVAGB-XDHTVYJESA-N
MW517.63 g/mol
LogP4.64
Rot. Bonds3

About [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate

[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (PubChem CID 135233128) has the molecular formula C27H28FN7OS and a molecular weight of 517.63 g/mol. Its IUPAC name is [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.

Molecular Properties

Compound Name[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
PubChem CID135233128
Molecular FormulaC27H28FN7OS
Molecular Weight517.63 g/mol
Exact Mass517.21
IUPAC Name[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
SMILES[H]/N=C(/Sc1ccc2ncc(N3CCC4(CCOCC4)C3)cc2c1)n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H]
InChIInChI=1S/C27H28FN7OS/c1-33-15-20(13-32-33)19-12-23(28)25(29)35(16-19)26(30)37-22-2-3-24-18(11-22)10-21(14-31-24)34-7-4-27(17-34)5-8-36-9-6-27/h2-3,10-16,29-30H,4-9,17H2,1H3/b29-25+,30-26+
InChIKeyZJPDQQVITHVAGB-XDHTVYJESA-N
XLogP4.64
TPSA95.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxypiperidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233203
[3-(2-hydroxyethylamino)-4-methoxyquinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 144742770
[3-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]quinolin-6-yl] 2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate
CID 135233179
[3-(1-methylpyrazol-4-yl)quinolin-6-yl] 6-imino-3-(1-methylpyrazol-4-yl)pyridazine-1-carboximidothioate
CID 143663006
[3-(3-aminopyrrolidin-1-yl)quinolin-6-yl] 2-imino-5-(1-methylpyrazol-3-yl)pyridine-1-carboximidothioate
CID 144553389
1-[2,2-difluoro-2-(3-phenylmethoxyquinolin-6-yl)ethanimidoyl]-3-fluoro-5-(1-methylpyrazol-4-yl)pyridin-2-imine
CID 130284051
3-(4,4-difluoropiperidin-1-yl)-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline
CID 71536361
1-[2,2-difluoro-2-(3-methoxyquinolin-6-yl)ethanimidoyl]-5-(3,5-difluorophenyl)-3-fluoropyridin-2-imine
CID 143835123
4-[8-[[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinolin-3-yl]morpholine
CID 135220827
2-[2-fluoro-2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethanimidoyl]-1,2,4-triazin-3-imine
CID 143662489
4-[6-[(1S)-1-[5-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethyl]quinolin-3-yl]morpholine
CID 141473580
2-(3-chlorophenyl)-8-oxa-2-azaspiro[4.5]decane
CID 141382872

Frequently Asked Questions

What is the IUPAC name of [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The IUPAC name of [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate (CID 135233128) is [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate.
What is the SMILES notation for [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The canonical SMILES for [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is [H]/N=C(/Sc1ccc2ncc(N3CCC4(CCOCC4)C3)cc2c1)n1cc(-c2cnn(C)c2)cc(F)/c1=N\[H].
What is the InChIKey of [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
The InChIKey is ZJPDQQVITHVAGB-XDHTVYJESA-N. The full InChI is InChI=1S/C27H28FN7OS/c1-33-15-20(13-32-33)19-12-23(28)25(29)35(16-19)26(30)37-22-2-3-24-18(11-22)10-21(14-31-24)34-7-4-27(17-34)5-8-36-9-6-27/h2-3,10-16,29-30H,4-9,17H2,1H3/b29-25+,30-26+.
What are the key properties of [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate?
[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate has a molecular weight of 517.63 g/mol, XLogP of 4.64, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(8-oxa-2-azaspiro[4.5]decan-2-yl)quinolin-6-yl] 3-fluoro-2-imino-5-(1-methylpyrazol-4-yl)pyridine-1-carboximidothioate is sourced from PubChem (CID 135233128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).