5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide

C30H34F3N5OS — CID 164871772

IUPAC5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide
SMILESC1CNC2(C1)CCC2.[H]/N=C/C=C(/C)C(=O)NCc1cc2nccc(-c3cc(C(F)(F)F)cc4c3NCCC4)c2s1
InChIInChI=1S/C23H21F3N4OS.C7H13N/c1-13(4-6-27)22(31)30-12-16-11-19-21(32-16)17(5-8-28-19)18-10-15(23(24,25)26)9-14-3-2-7-29-20(14)18;1-3-7(4-1)5-2-6-8-7/h4-6,8-11,27,29H,2-3,7,12H2,1H3,(H,30,31);8H,1-6H2/b13-4-,27-6+;
InChIKeyJIJJMZJBYKUAGY-AIYJJWHESA-N
MW569.70 g/mol
LogP6.84
Rot. Bonds5

About 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide

5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide (PubChem CID 164871772) has the molecular formula C30H34F3N5OS and a molecular weight of 569.70 g/mol. Its IUPAC name is 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide.

Molecular Properties

Compound Name5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide
PubChem CID164871772
Molecular FormulaC30H34F3N5OS
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide
SMILESC1CNC2(C1)CCC2.[H]/N=C/C=C(/C)C(=O)NCc1cc2nccc(-c3cc(C(F)(F)F)cc4c3NCCC4)c2s1
InChIInChI=1S/C23H21F3N4OS.C7H13N/c1-13(4-6-27)22(31)30-12-16-11-19-21(32-16)17(5-8-28-19)18-10-15(23(24,25)26)9-14-3-2-7-29-20(14)18;1-3-7(4-1)5-2-6-8-7/h4-6,8-11,27,29H,2-3,7,12H2,1H3,(H,30,31);8H,1-6H2/b13-4-,27-6+;
InChIKeyJIJJMZJBYKUAGY-AIYJJWHESA-N
XLogP6.84
TPSA89.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide?
The IUPAC name of 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide (CID 164871772) is 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide.
What is the SMILES notation for 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide?
The canonical SMILES for 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide is C1CNC2(C1)CCC2.[H]/N=C/C=C(/C)C(=O)NCc1cc2nccc(-c3cc(C(F)(F)F)cc4c3NCCC4)c2s1.
What is the InChIKey of 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide?
The InChIKey is JIJJMZJBYKUAGY-AIYJJWHESA-N. The full InChI is InChI=1S/C23H21F3N4OS.C7H13N/c1-13(4-6-27)22(31)30-12-16-11-19-21(32-16)17(5-8-28-19)18-10-15(23(24,25)26)9-14-3-2-7-29-20(14)18;1-3-7(4-1)5-2-6-8-7/h4-6,8-11,27,29H,2-3,7,12H2,1H3,(H,30,31);8H,1-6H2/b13-4-,27-6+;.
What are the key properties of 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide?
5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide has a molecular weight of 569.70 g/mol, XLogP of 6.84, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azaspiro[3.4]octane;(Z)-4-imino-2-methyl-N-[[7-[6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]but-2-enamide is sourced from PubChem (CID 164871772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).