5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine

C28H43F2N8O+ — CID 154690132

IUPAC5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine
SMILESCNC[N+]1([O-])CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C28H42F2N8O/c1-32-18-38(39)12-8-25(34-21-6-9-33-10-7-21)24(17-38)28(31)37-11-4-5-19-13-22(20-15-35(2)36(3)16-20)23(27(29)30)14-26(19)37/h13-15,21,27,32-33H,4-12,16-18H2,1-3H3,(H2,31,34)/p+1
InChIKeyMSYYUXWXWIEZAA-UHFFFAOYSA-O
MW545.70 g/mol
LogP2.20
Rot. Bonds7

About 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine

5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine (PubChem CID 154690132) has the molecular formula C28H43F2N8O+ and a molecular weight of 545.70 g/mol. Its IUPAC name is 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine.

Molecular Properties

Compound Name5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine
PubChem CID154690132
Molecular FormulaC28H43F2N8O+
Molecular Weight545.70 g/mol
Exact Mass545.35
IUPAC Name5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine
SMILESCNC[N+]1([O-])CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1
InChIInChI=1S/C28H42F2N8O/c1-32-18-38(39)12-8-25(34-21-6-9-33-10-7-21)24(17-38)28(31)37-11-4-5-19-13-22(20-15-35(2)36(3)16-20)23(27(29)30)14-26(19)37/h13-15,21,27,32-33H,4-12,16-18H2,1-3H3,(H2,31,34)/p+1
InChIKeyMSYYUXWXWIEZAA-UHFFFAOYSA-O
XLogP2.20
TPSA94.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.70
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine with MolForge

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Related Compounds

N-[1-(1-cyclopropylethenyl)piperidin-4-yl]-5-[7-(difluoromethyl)-6-[1-imino-3-(methylamino)propan-2-yl]-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-[1-(methylamino)ethenyl]-3,6-dihydro-2H-pyridin-4-amine
CID 139398980
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
5-[7-(difluoromethyl)-6-(2-methyl-3,4-dihydropyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690075
[(Z)-2-[1-[[1-acetyl-4-(piperidin-4-ylamino)piperidin-3-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690090
[(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
1-[3-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methyl-1-piperidin-4-yl-3,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 154690094
[1-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-(methylaminomethyl)-1-oxido-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-1-ium-5-yl]ethyl]azanium
CID 154690115
[(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
[3-[1-[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-aminomethylidene]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-ium-6-yl]-4-(methylamino)butan-2-yl]azanium
CID 154690250
[(Z)-2-[1-[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-5-carboximidoyl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-6-yl]-3-(methylamino)prop-2-enyl]azanide
CID 154690281
5-[amino-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-N-methyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 154690318
[[1-acetyl-4-(piperidin-4-ylamino)-3,6-dihydro-2H-pyridin-5-yl]-[6-[(Z)-1-amino-3-methyliminoprop-1-en-2-yl]-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]-methylazanium
CID 154690319

Frequently Asked Questions

What is the IUPAC name of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine?
The IUPAC name of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine (CID 154690132) is 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine.
What is the SMILES notation for 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine?
The canonical SMILES for 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine is CNC[N+]1([O-])CCC(NC2CCNCC2)=C(/C(N)=[N+]2\CCCc3cc(C4=CN(C)N(C)C4)c(C(F)F)cc32)C1.
What is the InChIKey of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine?
The InChIKey is MSYYUXWXWIEZAA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H42F2N8O/c1-32-18-38(39)12-8-25(34-21-6-9-33-10-7-21)24(17-38)28(31)37-11-4-5-19-13-22(20-15-35(2)36(3)16-20)23(27(29)30)14-26(19)37/h13-15,21,27,32-33H,4-12,16-18H2,1-3H3,(H2,31,34)/p+1.
What are the key properties of 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine?
5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine has a molecular weight of 545.70 g/mol, XLogP of 2.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[amino-[7-(difluoromethyl)-6-(1,2-dimethyl-3H-pyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-ium-1-ylidene]methyl]-1-(methylaminomethyl)-1-oxido-N-piperidin-4-yl-3,6-dihydro-2H-pyridin-1-ium-4-amine is sourced from PubChem (CID 154690132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).