1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione

C29H31N5O5 — CID 158391237

About 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione

1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione (PubChem CID 158391237) 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-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione
• PubChem CID: 158391237
• Molecular Formula: C29H31N5O5
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.23
• IUPAC Name: 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione
• SMILES: CCCCc1nc2c(N)nc3cc(CCOCCN4C(=O)C=CC4=O)ccc3c2n1Cc1cccc(O)c1O
• InChI: InChI=1S/C29H31N5O5/c1-2-3-7-23-32-26-27(34(23)17-19-5-4-6-22(35)28(19)38)20-9-8-18(16-21(20)31-29(26)30)12-14-39-15-13-33-24(36)10-11-25(33)37/h4-6,8-11,16,35,38H,2-3,7,12-15,17H2,1H3,(H2,30,31)
• InChIKey: VWRGDSBIIMLTQR-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione?

The IUPAC name of 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione (CID 158391237) is 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione is CCCCc1nc2c(N)nc3cc(CCOCCN4C(=O)C=CC4=O)ccc3c2n1Cc1cccc(O)c1O.

What is the InChIKey of 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione?

The InChIKey is VWRGDSBIIMLTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O5/c1-2-3-7-23-32-26-27(34(23)17-19-5-4-6-22(35)28(19)38)20-9-8-18(16-21(20)31-29(26)30)12-14-39-15-13-33-24(36)10-11-25(33)37/h4-6,8-11,16,35,38H,2-3,7,12-15,17H2,1H3,(H2,30,31).

What are the key properties of 1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione?

1-[2-[2-[4-amino-2-butyl-1-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-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-[(2,3-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]ethoxy]ethyl]pyrrole-2,5-dione is sourced from PubChem (CID 158391237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).