[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

C28H39F2N6O+ — CID 154690145

IUPAC[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
SMILESC=C(C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=[NH+]/C)c(C(F)F)cc21
InChIInChI=1S/C28H38F2N6O/c1-18(25-17-35(19(2)37)12-8-26(25)34-22-6-9-33-10-7-22)36-11-4-5-20-13-23(21(15-31)16-32-3)24(28(29)30)14-27(20)36/h13-16,22,28,33-34H,1,4-12,17,31H2,2-3H3/p+1/b21-15+,32-16+
InChIKeyPNYXGHXYSSPFCE-NSROIRKUSA-O
MW513.66 g/mol
LogP1.82
Rot. Bonds7

About [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium

[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (PubChem CID 154690145) has the molecular formula C28H39F2N6O+ and a molecular weight of 513.66 g/mol. Its IUPAC name is [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
PubChem CID154690145
Molecular FormulaC28H39F2N6O+
Molecular Weight513.66 g/mol
Exact Mass513.31
IUPAC Name[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
SMILESC=C(C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=[NH+]/C)c(C(F)F)cc21
InChIInChI=1S/C28H38F2N6O/c1-18(25-17-35(19(2)37)12-8-26(25)34-22-6-9-33-10-7-22)36-11-4-5-20-13-23(21(15-31)16-32-3)24(28(29)30)14-27(20)36/h13-16,22,28,33-34H,1,4-12,17,31H2,2-3H3/p+1/b21-15+,32-16+
InChIKeyPNYXGHXYSSPFCE-NSROIRKUSA-O
XLogP1.82
TPSA87.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.66
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium with MolForge

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Related Compounds

1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
(Difluoromethyl)-6-(1-
CID 121278277
US10696655, Example 81
CID 138655492
1-[(2R,4S)-4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 52932795
N-[1-[1-(4-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]-2-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
CID 57814083
1-[4-(4-fluoroanilino)-2-methyl-6-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 68161804
1-[4-piperazin-1-yl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 70922332
2-[(2-ethyl-3,4-dihydro-1H-isoquinolin-5-yl)amino]-N-(1-methylpiperidin-4-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]acetamide
CID 86343548
2,2,2-trifluoro-N-(3-fluoro-4-propylphenyl)-N-[(8-methyl-1,2,3,4-tetrahydroquinolin-7-yl)methyl]acetamide
CID 89063005
3-[4-(4-Tert-butylanilino)piperidin-1-yl]-1-[3-[[5-(trifluoromethyl)-2,3-dihydropyridin-3-yl]amino]piperidin-1-yl]propan-1-one
CID 90831299
2,2,2-trifluoro-1-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118396249
2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 118396251

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The IUPAC name of [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (CID 154690145) is [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.
What is the SMILES notation for [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The canonical SMILES for [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is C=C(C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(C(=C/N)/C=[NH+]/C)c(C(F)F)cc21.
What is the InChIKey of [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The InChIKey is PNYXGHXYSSPFCE-NSROIRKUSA-O. The full InChI is InChI=1S/C28H38F2N6O/c1-18(25-17-35(19(2)37)12-8-26(25)34-22-6-9-33-10-7-22)36-11-4-5-20-13-23(21(15-31)16-32-3)24(28(29)30)14-27(20)36/h13-16,22,28,33-34H,1,4-12,17,31H2,2-3H3/p+1/b21-15+,32-16+.
What are the key properties of [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
[(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium has a molecular weight of 513.66 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]ethenyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is sourced from PubChem (CID 154690145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).