(2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate

C31H34N6O6 — CID 147696043

About (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate

(2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate (PubChem CID 147696043) has the molecular formula C31H34N6O6 and a molecular weight of 586.65 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate
• PubChem CID: 147696043
• Molecular Formula: C31H34N6O6
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(O)c(CNC(=O)CCCC(=O)ON2C(=O)CCC2=O)c1
• InChI: InChI=1S/C31H34N6O6/c1-2-3-9-24-35-29-30(21-7-4-5-8-22(21)34-31(29)32)36(24)18-19-12-13-23(38)20(16-19)17-33-25(39)10-6-11-28(42)43-37-26(40)14-15-27(37)41/h4-5,7-8,12-13,16,38H,2-3,6,9-11,14-15,17-18H2,1H3,(H2,32,34)(H,33,39)
• InChIKey: GRXNIMJYJDLLLS-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 169.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate (CID 147696043) is (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(O)c(CNC(=O)CCCC(=O)ON2C(=O)CCC2=O)c1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate?

The InChIKey is GRXNIMJYJDLLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O6/c1-2-3-9-24-35-29-30(21-7-4-5-8-22(21)34-31(29)32)36(24)18-19-12-13-23(38)20(16-19)17-33-25(39)10-6-11-28(42)43-37-26(40)14-15-27(37)41/h4-5,7-8,12-13,16,38H,2-3,6,9-11,14-15,17-18H2,1H3,(H2,32,34)(H,33,39).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate?

(2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate has a molecular weight of 586.65 g/mol, XLogP of 3.66, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 5-[[5-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]-2-hydroxyphenyl]methylamino]-5-oxopentanoate is sourced from PubChem (CID 147696043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).