N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)

C45H58F6N8O10 — CID 164615597

About N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)

N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 164615597) has the molecular formula C45H58F6N8O10 and a molecular weight of 984.99 g/mol. Its IUPAC name is N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 164615597
• Molecular Formula: C45H58F6N8O10
• Molecular Weight: 984.99 g/mol
• Exact Mass: 984.42
• IUPAC Name: N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1cc(NC(=O)CCC(=O)NCCCNCCCCCCCNCCCNC(=O)CCC(=O)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H56N8O6.2C2HF3O2/c1-54-32-26-30-12-8-22-46-40(30)34(28-32)48-38(52)16-14-36(50)44-24-10-20-42-18-6-4-3-5-7-19-43-21-11-25-45-37(51)15-17-39(53)49-35-29-33(55-2)27-31-13-9-23-47-41(31)35;2*3-2(4,5)1(6)7/h8-9,12-13,22-23,26-29,42-43H,3-7,10-11,14-21,24-25H2,1-2H3,(H,44,50)(H,45,51)(H,48,52)(H,49,53);2*(H,6,7)
• InChIKey: LUSBYNMKOWXJDF-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 259.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	984.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid) (CID 164615597) is N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid) is COc1cc(NC(=O)CCC(=O)NCCCNCCCCCCCNCCCNC(=O)CCC(=O)Nc2cc(OC)cc3cccnc23)c2ncccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LUSBYNMKOWXJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56N8O6.2C2HF3O2/c1-54-32-26-30-12-8-22-46-40(30)34(28-32)48-38(52)16-14-36(50)44-24-10-20-42-18-6-4-3-5-7-19-43-21-11-25-45-37(51)15-17-39(53)49-35-29-33(55-2)27-31-13-9-23-47-41(31)35;2*3-2(4,5)1(6)7/h8-9,12-13,22-23,26-29,42-43H,3-7,10-11,14-21,24-25H2,1-2H3,(H,44,50)(H,45,51)(H,48,52)(H,49,53);2*(H,6,7).

What are the key properties of N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid)?

N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 984.99 g/mol, XLogP of 6.35, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(6-methoxyquinolin-8-yl)-N-[3-[7-[3-[[4-[(6-methoxyquinolin-8-yl)amino]-4-oxobutanoyl]amino]propylamino]heptylamino]propyl]butanediamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 164615597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).