5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine

C27H36F2N6O2S — CID 162574389

IUPAC5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CC[N+]([O-])(CNC)C1)N1CCCc2cc(-c3ccc(N)s3)c(C(F)F)cc21
InChIInChI=1S/C27H36F2N6O2S/c1-32-16-35(36)10-6-22(33-18-7-11-37-12-8-18)21(15-35)27(31)34-9-2-3-17-13-19(24-4-5-25(30)38-24)20(26(28)29)14-23(17)34/h4-5,13-14,18,26,31-33H,2-3,6-12,15-16,30H2,1H3/b31-27+
InChIKeyXKFKOGMDJHHNOJ-TVKQRKNISA-N
MW546.69 g/mol
LogP4.58
Rot. Bonds7

About 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine

5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine (PubChem CID 162574389) has the molecular formula C27H36F2N6O2S and a molecular weight of 546.69 g/mol. Its IUPAC name is 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine.

Molecular Properties

Compound Name5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine
PubChem CID162574389
Molecular FormulaC27H36F2N6O2S
Molecular Weight546.69 g/mol
Exact Mass546.26
IUPAC Name5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine
SMILES[H]/N=C(\C1=C(NC2CCOCC2)CC[N+]([O-])(CNC)C1)N1CCCc2cc(-c3ccc(N)s3)c(C(F)F)cc21
InChIInChI=1S/C27H36F2N6O2S/c1-32-16-35(36)10-6-22(33-18-7-11-37-12-8-18)21(15-35)27(31)34-9-2-3-17-13-19(24-4-5-25(30)38-24)20(26(28)29)14-23(17)34/h4-5,13-14,18,26,31-33H,2-3,6-12,15-16,30H2,1H3/b31-27+
InChIKeyXKFKOGMDJHHNOJ-TVKQRKNISA-N
XLogP4.58
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.69
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine with MolForge

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Related Compounds

5-[6-(5-chlorothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 139398412
5-[7-(difluoromethyl)-6-thiophen-2-yl-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091969
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 145091275
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine
CID 145091359
5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide
CID 148080814
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-methyl-4-(oxan-4-ylamino)-3,6-dihydro-2H-pyridine-1-carboxamide;molecular hydrogen
CID 145091274
5-[7-(difluoromethyl)-6-(5-methylthiophen-2-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-N-(oxan-4-yl)-1,2,3,6-tetrahydropyridin-4-amine;N-methylmethanamine;molecular hydrogen;hydrate
CID 145091358

Frequently Asked Questions

What is the IUPAC name of 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine?
The IUPAC name of 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine (CID 162574389) is 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine.
What is the SMILES notation for 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine?
The canonical SMILES for 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine is [H]/N=C(\C1=C(NC2CCOCC2)CC[N+]([O-])(CNC)C1)N1CCCc2cc(-c3ccc(N)s3)c(C(F)F)cc21.
What is the InChIKey of 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine?
The InChIKey is XKFKOGMDJHHNOJ-TVKQRKNISA-N. The full InChI is InChI=1S/C27H36F2N6O2S/c1-32-16-35(36)10-6-22(33-18-7-11-37-12-8-18)21(15-35)27(31)34-9-2-3-17-13-19(24-4-5-25(30)38-24)20(26(28)29)14-23(17)34/h4-5,13-14,18,26,31-33H,2-3,6-12,15-16,30H2,1H3/b31-27+.
What are the key properties of 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine?
5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine has a molecular weight of 546.69 g/mol, XLogP of 4.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-aminothiophen-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-1-(methylaminomethyl)-N-(oxan-4-yl)-1-oxido-3,6-dihydro-2H-pyridin-1-ium-4-amine is sourced from PubChem (CID 162574389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).