(Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide

C30H32F3N5OS — CID 164871942

IUPAC(Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide
SMILES[H]/N=C/C=C(/C)C(=O)NCc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N(C3CNC5(CCC5)C3)CCC4)c2s1
InChIInChI=1S/C30H32F3N5OS/c1-18(5-9-34)28(39)36-17-22-14-25-27(40-22)23(6-10-35-25)24-13-20(30(31,32)33)12-19-4-2-11-38(26(19)24)21-15-29(37-16-21)7-3-8-29/h5-6,9-10,12-14,21,34,37H,2-4,7-8,11,15-17H2,1H3,(H,36,39)/b18-5-,34-9+
InChIKeyAHRAKALYDXXFKN-HHDBRHJESA-N
MW567.68 g/mol
LogP6.23
Rot. Bonds6

About (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide

(Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide (PubChem CID 164871942) has the molecular formula C30H32F3N5OS and a molecular weight of 567.68 g/mol. Its IUPAC name is (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide.

Molecular Properties

Compound Name(Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide
PubChem CID164871942
Molecular FormulaC30H32F3N5OS
Molecular Weight567.68 g/mol
Exact Mass567.23
IUPAC Name(Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide
SMILES[H]/N=C/C=C(/C)C(=O)NCc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N(C3CNC5(CCC5)C3)CCC4)c2s1
InChIInChI=1S/C30H32F3N5OS/c1-18(5-9-34)28(39)36-17-22-14-25-27(40-22)23(6-10-35-25)24-13-20(30(31,32)33)12-19-4-2-11-38(26(19)24)21-15-29(37-16-21)7-3-8-29/h5-6,9-10,12-14,21,34,37H,2-4,7-8,11,15-17H2,1H3,(H,36,39)/b18-5-,34-9+
InChIKeyAHRAKALYDXXFKN-HHDBRHJESA-N
XLogP6.23
TPSA81.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.68
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide?
The IUPAC name of (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide (CID 164871942) is (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide.
What is the SMILES notation for (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide?
The canonical SMILES for (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide is [H]/N=C/C=C(/C)C(=O)NCc1cc2nccc(-c3cc(C(F)(F)F)cc4c3N(C3CNC5(CCC5)C3)CCC4)c2s1.
What is the InChIKey of (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide?
The InChIKey is AHRAKALYDXXFKN-HHDBRHJESA-N. The full InChI is InChI=1S/C30H32F3N5OS/c1-18(5-9-34)28(39)36-17-22-14-25-27(40-22)23(6-10-35-25)24-13-20(30(31,32)33)12-19-4-2-11-38(26(19)24)21-15-29(37-16-21)7-3-8-29/h5-6,9-10,12-14,21,34,37H,2-4,7-8,11,15-17H2,1H3,(H,36,39)/b18-5-,34-9+.
What are the key properties of (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide?
(Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide has a molecular weight of 567.68 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[[7-[1-(5-azaspiro[3.4]octan-7-yl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-8-yl]thieno[3,2-b]pyridin-2-yl]methyl]-4-imino-2-methylbut-2-enamide is sourced from PubChem (CID 164871942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).