8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid

C65H63N13O13 — CID 171921980

About 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid

8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid (PubChem CID 171921980) has the molecular formula C65H63N13O13 and a molecular weight of 1234.30 g/mol. Its IUPAC name is 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
• PubChem CID: 171921980
• Molecular Formula: C65H63N13O13
• Molecular Weight: 1234.30 g/mol
• Exact Mass: 1233.47
• IUPAC Name: 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid
• SMILES: CC(=O)Nc1cccc2c(OCC(C)C)cc(C(=O)Nc3cccc4c(OCCc5cn(CCCOc6cccc(CN)c6)nn5)cc(C(=O)Nc5cccc6c(OCCCN)cc(C(=O)Nc7cccc8c(OCC(=O)O)cc(C(=O)O)nc78)nc56)nc34)nc12
• InChI: InChI=1S/C65H63N13O13/c1-36(2)34-90-55-30-51(69-58-43(55)15-5-17-45(58)68-37(3)79)64(84)74-47-19-7-14-42-54(89-26-21-39-33-78(77-76-39)23-10-25-87-40-12-4-11-38(27-40)32-67)29-50(71-60(42)47)63(83)73-46-18-6-13-41-53(88-24-9-22-66)28-49(70-59(41)46)62(82)75-48-20-8-16-44-56(91-35-57(80)81)31-52(65(85)86)72-61(44)48/h4-8,11-20,27-31,33,36H,9-10,21-26,32,34-35,66-67H2,1-3H3,(H,68,79)(H,73,83)(H,74,84)(H,75,82)(H,80,81)(H,85,86)
• InChIKey: NLTLUWAGTHSVGE-UHFFFAOYSA-N
• XLogP: 8.66
• TPSA: 371.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1234.30
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?

The IUPAC name of 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid (CID 171921980) is 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid.

What is the SMILES notation for 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?

The canonical SMILES for 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid is CC(=O)Nc1cccc2c(OCC(C)C)cc(C(=O)Nc3cccc4c(OCCc5cn(CCCOc6cccc(CN)c6)nn5)cc(C(=O)Nc5cccc6c(OCCCN)cc(C(=O)Nc7cccc8c(OCC(=O)O)cc(C(=O)O)nc78)nc56)nc34)nc12.

What is the InChIKey of 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?

The InChIKey is NLTLUWAGTHSVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H63N13O13/c1-36(2)34-90-55-30-51(69-58-43(55)15-5-17-45(58)68-37(3)79)64(84)74-47-19-7-14-42-54(89-26-21-39-33-78(77-76-39)23-10-25-87-40-12-4-11-38(27-40)32-67)29-50(71-60(42)47)63(83)73-46-18-6-13-41-53(88-24-9-22-66)28-49(70-59(41)46)62(82)75-48-20-8-16-44-56(91-35-57(80)81)31-52(65(85)86)72-61(44)48/h4-8,11-20,27-31,33,36H,9-10,21-26,32,34-35,66-67H2,1-3H3,(H,68,79)(H,73,83)(H,74,84)(H,75,82)(H,80,81)(H,85,86).

What are the key properties of 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid?

8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid has a molecular weight of 1234.30 g/mol, XLogP of 8.66, 28 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[8-[[8-[[8-acetamido-4-(2-methylpropoxy)quinoline-2-carbonyl]amino]-4-[2-[1-[3-[3-(aminomethyl)phenoxy]propyl]triazol-4-yl]ethoxy]quinoline-2-carbonyl]amino]-4-(3-aminopropoxy)quinoline-2-carbonyl]amino]-4-(carboxymethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 171921980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).