N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide

C48H62N14O2 — CID 155223008

About N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide (PubChem CID 155223008) has the molecular formula C48H62N14O2 and a molecular weight of 867.12 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide
• PubChem CID: 155223008
• Molecular Formula: C48H62N14O2
• Molecular Weight: 867.12 g/mol
• Exact Mass: 866.52
• IUPAC Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21
• InChI: InChI=1S/C48H62N14O2/c1-5-7-21-37-57-41-43(33-17-9-11-19-35(33)55-45(41)51)61(37)29-15-13-27-53-39(63)23-25-47(3,31-49)59-60-48(4,32-50)26-24-40(64)54-28-14-16-30-62-38(22-8-6-2)58-42-44(62)34-18-10-12-20-36(34)56-46(42)52/h9-12,17-20H,5-8,13-16,21-30H2,1-4H3,(H2,51,55)(H2,52,56)(H,53,63)(H,54,64)/b60-59+
• InChIKey: IRHDMIQSYRUULA-BCLHHTJESA-N
• XLogP: 8.40
• TPSA: 243.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.12
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide?

The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide (CID 155223008) is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide.

What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide?

The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCC(C)(C#N)/N=N/C(C)(C#N)CCC(=O)NCCCCn1c(CCCC)nc2c(N)nc3ccccc3c21.

What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide?

The InChIKey is IRHDMIQSYRUULA-BCLHHTJESA-N. The full InChI is InChI=1S/C48H62N14O2/c1-5-7-21-37-57-41-43(33-17-9-11-19-35(33)55-45(41)51)61(37)29-15-13-27-53-39(63)23-25-47(3,31-49)59-60-48(4,32-50)26-24-40(64)54-28-14-16-30-62-38(22-8-6-2)58-42-44(62)34-18-10-12-20-36(34)56-46(42)52/h9-12,17-20H,5-8,13-16,21-30H2,1-4H3,(H2,51,55)(H2,52,56)(H,53,63)(H,54,64)/b60-59+.

What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide?

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide has a molecular weight of 867.12 g/mol, XLogP of 8.40, 24 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-4-[[5-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butylamino]-2-cyano-5-oxopentan-2-yl]diazenyl]-4-cyanopentanamide is sourced from PubChem (CID 155223008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).