4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide

C85H123F10N11O36 — CID 174115495

About 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide

4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide (PubChem CID 174115495) has the molecular formula C85H123F10N11O36 and a molecular weight of 2064.94 g/mol. Its IUPAC name is 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide
• PubChem CID: 174115495
• Molecular Formula: C85H123F10N11O36
• Molecular Weight: 2064.94 g/mol
• Exact Mass: 2063.80
• IUPAC Name: 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide
• SMILES: N/C(=C\N(N)c1ccc(O)c(F)c1)c1ccc2cc(OCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)(COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)ccc2n1
• InChI: InChI=1S/C85H123F10N11O36/c86-55-41-53(4-8-59(55)107)106(97)42-56(96)58-6-3-52-40-54(5-7-57(52)101-58)136-15-1-2-63(111)105-79(43-130-16-9-60(108)98-12-19-121-22-25-124-28-31-127-34-37-133-46-80-49-137-73(140-80)64(67(112)70(80)115)102-76(118)83(87,88)89,44-131-17-10-61(109)99-13-20-122-23-26-125-29-32-128-35-38-134-47-81-50-138-74(141-81)65(68(113)71(81)116)103-77(119)84(90,91)92)45-132-18-11-62(110)100-14-21-123-24-27-126-30-33-129-36-39-135-48-82-51-139-75(142-82)66(69(114)72(82)117)104-78(120)85(93,94)95/h3-8,40-42,64-75,107,112-117H,1-2,9-39,43-51,96-97H2,(H,98,108)(H,99,109)(H,100,110)(H,102,118)(H,103,119)(H,104,120)(H,105,111)/b56-42-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80+,81+,82+/m1/s1
• InChIKey: GYGGARYJSFJGNQ-XALNJQNASA-N
• XLogP: -3.82
• TPSA: 616.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 40
• Rotatable Bonds: 69
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2064.94
LogP ≤ 5	-3.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

The IUPAC name of 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide (CID 174115495) is 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide.

What is the SMILES notation for 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

The canonical SMILES for 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide is N/C(=C\N(N)c1ccc(O)c(F)c1)c1ccc2cc(OCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)(COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)COCCC(=O)NCCOCCOCCOCCOC[C@@]34CO[C@H](O3)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H]4O)ccc2n1.

What is the InChIKey of 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

The InChIKey is GYGGARYJSFJGNQ-XALNJQNASA-N. The full InChI is InChI=1S/C85H123F10N11O36/c86-55-41-53(4-8-59(55)107)106(97)42-56(96)58-6-3-52-40-54(5-7-57(52)101-58)136-15-1-2-63(111)105-79(43-130-16-9-60(108)98-12-19-121-22-25-124-28-31-127-34-37-133-46-80-49-137-73(140-80)64(67(112)70(80)115)102-76(118)83(87,88)89,44-131-17-10-61(109)99-13-20-122-23-26-125-29-32-128-35-38-134-47-81-50-138-74(141-81)65(68(113)71(81)116)103-77(119)84(90,91)92)45-132-18-11-62(110)100-14-21-123-24-27-126-30-33-129-36-39-135-48-82-51-139-75(142-82)66(69(114)72(82)117)104-78(120)85(93,94)95/h3-8,40-42,64-75,107,112-117H,1-2,9-39,43-51,96-97H2,(H,98,108)(H,99,109)(H,100,110)(H,102,118)(H,103,119)(H,104,120)(H,105,111)/b56-42-/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,80+,81+,82+/m1/s1.

What are the key properties of 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide?

4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide has a molecular weight of 2064.94 g/mol, XLogP of -3.82, 69 rotatable bonds, 16 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(Z)-1-amino-2-(N-amino-3-fluoro-4-hydroxyanilino)ethenyl]quinolin-6-yl]oxy-N-[1,3-bis[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[2-[[(1S,2R,3R,4R,5R)-2,3-dihydroxy-4-[(2,2,2-trifluoroacetyl)amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]butanamide is sourced from PubChem (CID 174115495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).