[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium

C29H44F2N7O+ — CID 154690092

IUPAC[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
SMILESC/N=C(/C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(/C(=C/NC)C(C)[NH3+])c(C(F)F)cc21
InChIInChI=1S/C29H43F2N7O/c1-18(32)24(16-33-3)22-14-20-6-5-12-38(27(20)15-23(22)28(30)31)29(34-4)25-17-37(19(2)39)13-9-26(25)36-21-7-10-35-11-8-21/h14-16,18,21,28,33,35-36H,5-13,17,32H2,1-4H3/p+1/b24-16+,34-29-
InChIKeyIVENIVZTGFXJMX-ZHILIPSXSA-O
MW544.72 g/mol
LogP2.44
Rot. Bonds7

About [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium

[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium (PubChem CID 154690092) has the molecular formula C29H44F2N7O+ and a molecular weight of 544.72 g/mol. Its IUPAC name is [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium.

Molecular Properties

Compound Name[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
PubChem CID154690092
Molecular FormulaC29H44F2N7O+
Molecular Weight544.72 g/mol
Exact Mass544.36
IUPAC Name[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium
SMILESC/N=C(/C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(/C(=C/NC)C(C)[NH3+])c(C(F)F)cc21
InChIInChI=1S/C29H43F2N7O/c1-18(32)24(16-33-3)22-14-20-6-5-12-38(27(20)15-23(22)28(30)31)29(34-4)25-17-37(19(2)39)13-9-26(25)36-21-7-10-35-11-8-21/h14-16,18,21,28,33,35-36H,5-13,17,32H2,1-4H3/p+1/b24-16+,34-29-
InChIKeyIVENIVZTGFXJMX-ZHILIPSXSA-O
XLogP2.44
TPSA99.64 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 52.44
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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium with MolForge

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Related Compounds

N-[1-[2-(2,4-dimethylphenyl)-6-oxo-1-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
CID 24861617
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
N'-[2-[(2S,6S)-6-[4-[6-[3-[(4S)-4-aminopentyl]-4-(trifluoromethyl)phenyl]-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl]phenyl]piperidin-2-yl]ethyl]ethanimidamide
CID 132107570
4-[4-(4-tert-butylanilino)piperidin-1-yl]-1-[4-[[5-(trifluoromethyl)-3,4-dihydro-1H-pyridin-2-ylidene]amino]piperidin-1-yl]butan-1-one
CID 136623122
5-[7-(1,2-difluoroethyl)-6-(6-methylhepta-1,2,3,5-tetraen-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1-prop-1-en-2-yl-3,6-dihydro-2H-pyridin-4-amine
CID 139398470
1-[4-(cyclohexylamino)-5-[7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 139398602
N-[1-[2-(2,4-dimethylphenyl)-1-[4-(2-fluoropropan-2-yl)phenyl]-6-oxopyrimidin-4-yl]piperidin-4-yl]-2-methylpropanamide
CID 143596280
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium?
The IUPAC name of [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium (CID 154690092) is [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium.
What is the SMILES notation for [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium?
The canonical SMILES for [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium is C/N=C(/C1=C(NC2CCNCC2)CCN(C(C)=O)C1)N1CCCc2cc(/C(=C/NC)C(C)[NH3+])c(C(F)F)cc21.
What is the InChIKey of [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium?
The InChIKey is IVENIVZTGFXJMX-ZHILIPSXSA-O. The full InChI is InChI=1S/C29H43F2N7O/c1-18(32)24(16-33-3)22-14-20-6-5-12-38(27(20)15-23(22)28(30)31)29(34-4)25-17-37(19(2)39)13-9-26(25)36-21-7-10-35-11-8-21/h14-16,18,21,28,33,35-36H,5-13,17,32H2,1-4H3/p+1/b24-16+,34-29-.
What are the key properties of [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium?
[(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium has a molecular weight of 544.72 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-[1-[C-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-N-methylcarbonimidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-4-(methylamino)but-3-en-2-yl]azanium is sourced from PubChem (CID 154690092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).