N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide

C30H37N5O4 — CID 158824435

About N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide

N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide (PubChem CID 158824435) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide
• PubChem CID: 158824435
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCOCCCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cc(O)ccc3O)c12
• InChI: InChI=1S/C30H37N5O4/c1-3-5-9-26-34-28-29(35(26)19-21-18-22(36)11-13-25(21)37)23-12-10-20(17-24(23)33-30(28)31)8-6-15-39-16-7-14-32-27(38)4-2/h4,10-13,17-18,36-37H,2-3,5-9,14-16,19H2,1H3,(H2,31,33)(H,32,38)
• InChIKey: OAURAMVAZZTULN-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 135.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide?

The IUPAC name of N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide (CID 158824435) is N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide.

What is the SMILES notation for N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide?

The canonical SMILES for N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide is C=CC(=O)NCCCOCCCc1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cc(O)ccc3O)c12.

What is the InChIKey of N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide?

The InChIKey is OAURAMVAZZTULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-3-5-9-26-34-28-29(35(26)19-21-18-22(36)11-13-25(21)37)23-12-10-20(17-24(23)33-30(28)31)8-6-15-39-16-7-14-32-27(38)4-2/h4,10-13,17-18,36-37H,2-3,5-9,14-16,19H2,1H3,(H2,31,33)(H,32,38).

What are the key properties of N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide?

N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide has a molecular weight of 531.66 g/mol, XLogP of 4.61, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[4-amino-2-butyl-1-[(2,5-dihydroxyphenyl)methyl]imidazo[4,5-c]quinolin-7-yl]propoxy]propyl]prop-2-enamide is sourced from PubChem (CID 158824435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).