3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C35H46N6O8 — CID 155178443

About 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 155178443) has the molecular formula C35H46N6O8 and a molecular weight of 678.79 g/mol. Its IUPAC name is 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 155178443
• Molecular Formula: C35H46N6O8
• Molecular Weight: 678.79 g/mol
• Exact Mass: 678.34
• IUPAC Name: 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)COCC(=O)NCCOCCOCCOCCC(=O)O)cc1
• InChI: InChI=1S/C35H46N6O8/c1-2-3-8-29-40-33-34(27-6-4-5-7-28(27)39-35(33)36)41(29)22-26-11-9-25(10-12-26)21-38-31(43)24-49-23-30(42)37-14-16-47-18-20-48-19-17-46-15-13-32(44)45/h4-7,9-12H,2-3,8,13-24H2,1H3,(H2,36,39)(H,37,42)(H,38,43)(H,44,45)
• InChIKey: CFPYDIVTRNFJNU-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 189.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.79
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 155178443) is 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)COCC(=O)NCCOCCOCCOCCC(=O)O)cc1.

What is the InChIKey of 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is CFPYDIVTRNFJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O8/c1-2-3-8-29-40-33-34(27-6-4-5-7-28(27)39-35(33)36)41(29)22-26-11-9-25(10-12-26)21-38-31(43)24-49-23-30(42)37-14-16-47-18-20-48-19-17-46-15-13-32(44)45/h4-7,9-12H,2-3,8,13-24H2,1H3,(H2,36,39)(H,37,42)(H,38,43)(H,44,45).

What are the key properties of 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 678.79 g/mol, XLogP of 2.83, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[2-[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylamino]-2-oxoethoxy]acetyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 155178443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).