acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium

C69H64FN7O7+2 — CID 87963379

About acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium

acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium (PubChem CID 87963379) has the molecular formula C69H64FN7O7+2 and a molecular weight of 1122.31 g/mol. Its IUPAC name is acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium.

Molecular Properties

• Compound Name: acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium
• PubChem CID: 87963379
• Molecular Formula: C69H64FN7O7+2
• Molecular Weight: 1122.31 g/mol
• Exact Mass: 1121.48
• IUPAC Name: acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium
• SMILES: COCc1ccc(C(=O)N2c3ccccc3[C@@H]([N+](C(=O)C[N+](C(C)=O)(c3ccccc3)[C@H]3C[C@@H](C)N(C(=O)c4cncc(F)c4)c4ccccc43)(c3ccccc3)[C@H]3C[C@@H](C)N(C(=O)c4ccc5ccccc5n4)c4ccccc43)C[C@H]2C)o1
• InChI: InChI=1S/C69H64FN7O7/c1-44-36-62(54-25-13-17-29-59(54)73(44)67(80)49-39-50(70)41-71-40-49)76(47(4)78,51-21-8-6-9-22-51)42-66(79)77(52-23-10-7-11-24-52,64-38-46(3)75(61-31-19-15-27-56(61)64)69(82)65-35-33-53(84-65)43-83-5)63-37-45(2)74(60-30-18-14-26-55(60)63)68(81)58-34-32-48-20-12-16-28-57(48)72-58/h6-35,39-41,44-46,62-64H,36-38,42-43H2,1-5H3/q+2/t44-,45-,46-,62+,63+,64+,76?,77?/m1/s1
• InChIKey: YGFHGNGJHVXKHO-SCETVCMSSA-N
• XLogP: 13.44
• TPSA: 143.22 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.31
LogP ≤ 5	13.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium?

The IUPAC name of acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium (CID 87963379) is acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium.

What is the SMILES notation for acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium?

The canonical SMILES for acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium is COCc1ccc(C(=O)N2c3ccccc3[C@@H]([N+](C(=O)C[N+](C(C)=O)(c3ccccc3)[C@H]3C[C@@H](C)N(C(=O)c4cncc(F)c4)c4ccccc43)(c3ccccc3)[C@H]3C[C@@H](C)N(C(=O)c4ccc5ccccc5n4)c4ccccc43)C[C@H]2C)o1.

What is the InChIKey of acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium?

The InChIKey is YGFHGNGJHVXKHO-SCETVCMSSA-N. The full InChI is InChI=1S/C69H64FN7O7/c1-44-36-62(54-25-13-17-29-59(54)73(44)67(80)49-39-50(70)41-71-40-49)76(47(4)78,51-21-8-6-9-22-51)42-66(79)77(52-23-10-7-11-24-52,64-38-46(3)75(61-31-19-15-27-56(61)64)69(82)65-35-33-53(84-65)43-83-5)63-37-45(2)74(60-30-18-14-26-55(60)63)68(81)58-34-32-48-20-12-16-28-57(48)72-58/h6-35,39-41,44-46,62-64H,36-38,42-43H2,1-5H3/q+2/t44-,45-,46-,62+,63+,64+,76?,77?/m1/s1.

What are the key properties of acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium?

acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium has a molecular weight of 1122.31 g/mol, XLogP of 13.44, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for acetyl-[(2R,4S)-1-(5-fluoropyridine-3-carbonyl)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[2-[[(2R,4S)-1-[5-(methoxymethyl)furan-2-carbonyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-[(2R,4S)-2-methyl-1-(quinoline-2-carbonyl)-3,4-dihydro-2H-quinolin-4-yl]-phenylazaniumyl]-2-oxoethyl]-phenylazanium is sourced from PubChem (CID 87963379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).