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

C27H40F2N7O+ — CID 154690122

IUPAC[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C27H39F2N7O/c1-17(37)35-11-7-24(34-20-5-8-33-9-6-20)23(16-35)27(31)36-10-3-4-18-12-21(19(14-30)15-32-2)22(26(28)29)13-25(18)36/h12-15,20,26-27,33-34H,3-11,16,30-31H2,1-2H3/p+1/b19-14+,32-15+
InChIKeyMBUMLWMJCPYDPB-LEUFHJOSSA-O
MW516.66 g/mol
LogP0.59
Rot. Bonds7

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

[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (PubChem CID 154690122) has the molecular formula C27H40F2N7O+ and a molecular weight of 516.66 g/mol. Its IUPAC name is [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.

Molecular Properties

Compound Name[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
PubChem CID154690122
Molecular FormulaC27H40F2N7O+
Molecular Weight516.66 g/mol
Exact Mass516.33
IUPAC Name[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium
SMILESC/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2
InChIInChI=1S/C27H39F2N7O/c1-17(37)35-11-7-24(34-20-5-8-33-9-6-20)23(16-35)27(31)36-10-3-4-18-12-21(19(14-30)15-32-2)22(26(28)29)13-25(18)36/h12-15,20,26-27,33-34H,3-11,16,30-31H2,1-2H3/p+1/b19-14+,32-15+
InChIKeyMBUMLWMJCPYDPB-LEUFHJOSSA-O
XLogP0.59
TPSA113.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.66
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

US10696655, Example 81
CID 138655492
4-[[(2R)-4-[(2R,3R)-2-[(1R)-cyclohexa-2,4-dien-1-yl]-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-(4-methylpentyl)amino]piperidine-1-carboxamide
CID 71193325
3-[4-(4-Tert-butylphenyl)piperazin-1-yl]-1-[4-[[5-(trifluoromethyl)-2,3-dihydropyridin-2-yl]amino]piperidin-1-yl]propan-1-one
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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
5-[7-(difluoromethyl)-6-(1-methyl-2-oxopyridin-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145090836
4-[[1-(cyanomethyl)piperidin-4-yl]amino]-5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091286
1-[5-[7-(difluoromethyl)-6-methyl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091849
1-[4-amino-5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 145091949
5-[7-(difluoromethyl)-6-[(Z)-1-(methylamino)-3-methyliminoprop-1-en-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-[[1-(oxetan-3-yl)piperidin-4-yl]amino]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145092099
(3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one
CID 147702281
1-[5-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-4-[(1-piperidin-4-ylpiperidin-4-yl)amino]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 154690018

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The IUPAC name of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium (CID 154690122) is [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium.
What is the SMILES notation for [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The canonical SMILES for [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is C/[NH+]=C/C(=C\N)c1cc2c(cc1C(F)F)N(C(N)C1=C(NC3CCNCC3)CCN(C(C)=O)C1)CCC2.
What is the InChIKey of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
The InChIKey is MBUMLWMJCPYDPB-LEUFHJOSSA-O. The full InChI is InChI=1S/C27H39F2N7O/c1-17(37)35-11-7-24(34-20-5-8-33-9-6-20)23(16-35)27(31)36-10-3-4-18-12-21(19(14-30)15-32-2)22(26(28)29)13-25(18)36/h12-15,20,26-27,33-34H,3-11,16,30-31H2,1-2H3/p+1/b19-14+,32-15+.
What are the key properties of [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium?
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium has a molecular weight of 516.66 g/mol, XLogP of 0.59, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-aminoprop-2-enylidene]-methylazanium is sourced from PubChem (CID 154690122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).