1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione

C29H31N5O5 — CID 158109982

About 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione

1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione (PubChem CID 158109982) has the molecular formula C29H31N5O5 and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione
• PubChem CID: 158109982
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione
• SMILES: CCCCc1nc2c(N)nc3ccc(CCOCCN4C(=O)C=CC4=O)cc3c2n1Cc1cc(O)ccc1O
• InChI: InChI=1S/C29H31N5O5/c1-2-3-4-24-32-27-28(34(24)17-19-16-20(35)6-8-23(19)36)21-15-18(5-7-22(21)31-29(27)30)11-13-39-14-12-33-25(37)9-10-26(33)38/h5-10,15-16,35-36H,2-4,11-14,17H2,1H3,(H2,30,31)
• InChIKey: UMPFWBGGZJXAHB-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 143.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione (CID 158109982) is 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione is CCCCc1nc2c(N)nc3ccc(CCOCCN4C(=O)C=CC4=O)cc3c2n1Cc1cc(O)ccc1O.

What is the InChIKey of 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione?

The InChIKey is UMPFWBGGZJXAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-2-3-4-24-32-27-28(34(24)17-19-16-20(35)6-8-23(19)36)21-15-18(5-7-22(21)31-29(27)30)11-13-39-14-12-33-25(37)9-10-26(33)38/h5-10,15-16,35-36H,2-4,11-14,17H2,1H3,(H2,30,31).

What are the key properties of 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione?

1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione has a molecular weight of 529.60 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-8-yl]ethoxy]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 158109982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).