N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride

C40H60Cl2N6O3 — CID 90664641

About N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride

N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride (PubChem CID 90664641) has the molecular formula C40H60Cl2N6O3 and a molecular weight of 743.87 g/mol. Its IUPAC name is N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride.

Molecular Properties

• Compound Name: N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride
• PubChem CID: 90664641
• Molecular Formula: C40H60Cl2N6O3
• Molecular Weight: 743.87 g/mol
• Exact Mass: 742.41
• IUPAC Name: N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride
• SMILES: COc1cc(NC(C)CCCNCC(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl.Cl
• InChI: InChI=1S/C40H58N6O3.2ClH/c1-26(43-32-23-30(48-9)21-28-15-17-34(39(3,4)5)45-37(28)32)13-11-19-41-25-36(47)42-20-12-14-27(2)44-33-24-31(49-10)22-29-16-18-35(40(6,7)8)46-38(29)33;;/h15-18,21-24,26-27,41,43-44H,11-14,19-20,25H2,1-10H3,(H,42,47);2*1H
• InChIKey: KHZCKBOHCPYNEY-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 109.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.87
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride?

The IUPAC name of N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride (CID 90664641) is N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride.

What is the SMILES notation for N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride?

The canonical SMILES for N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride is COc1cc(NC(C)CCCNCC(=O)NCCCC(C)Nc2cc(OC)cc3ccc(C(C)(C)C)nc23)c2nc(C(C)(C)C)ccc2c1.Cl.Cl.

What is the InChIKey of N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride?

The InChIKey is KHZCKBOHCPYNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O3.2ClH/c1-26(43-32-23-30(48-9)21-28-15-17-34(39(3,4)5)45-37(28)32)13-11-19-41-25-36(47)42-20-12-14-27(2)44-33-24-31(49-10)22-29-16-18-35(40(6,7)8)46-38(29)33;;/h15-18,21-24,26-27,41,43-44H,11-14,19-20,25H2,1-10H3,(H,42,47);2*1H.

What are the key properties of N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride?

N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride has a molecular weight of 743.87 g/mol, XLogP of 8.81, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentyl]-2-[4-[(2-tert-butyl-6-methoxyquinolin-8-yl)amino]pentylamino]acetamide;dihydrochloride is sourced from PubChem (CID 90664641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).