[3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

C34H44N5O7P — CID 153389081

About [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 153389081) has the molecular formula C34H44N5O7P and a molecular weight of 665.73 g/mol. Its IUPAC name is [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 153389081
• Molecular Formula: C34H44N5O7P
• Molecular Weight: 665.73 g/mol
• Exact Mass: 665.30
• IUPAC Name: [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: C#CC(=O)NC(C)(C)CCOCCC(C)(C)c1ccc2nc(N)c3nc(CCCC)n(Cc4cc(OP(=O)(O)O)ccc4O)c3c2c1
• InChI: InChI=1S/C34H44N5O7P/c1-7-9-10-28-37-30-31(39(28)21-22-19-24(12-14-27(22)40)46-47(42,43)44)25-20-23(11-13-26(25)36-32(30)35)33(3,4)15-17-45-18-16-34(5,6)38-29(41)8-2/h2,11-14,19-20,40H,7,9-10,15-18,21H2,1,3-6H3,(H2,35,36)(H,38,41)(H2,42,43,44)
• InChIKey: IKZBLBAYEVESSB-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 182.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	5
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 153389081) is [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is C#CC(=O)NC(C)(C)CCOCCC(C)(C)c1ccc2nc(N)c3nc(CCCC)n(Cc4cc(OP(=O)(O)O)ccc4O)c3c2c1.

What is the InChIKey of [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is IKZBLBAYEVESSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N5O7P/c1-7-9-10-28-37-30-31(39(28)21-22-19-24(12-14-27(22)40)46-47(42,43)44)25-20-23(11-13-26(25)36-32(30)35)33(3,4)15-17-45-18-16-34(5,6)38-29(41)8-2/h2,11-14,19-20,40H,7,9-10,15-18,21H2,1,3-6H3,(H2,35,36)(H,38,41)(H2,42,43,44).

What are the key properties of [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 665.73 g/mol, XLogP of 5.34, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-2-butyl-8-[2-methyl-4-[3-methyl-3-(prop-2-ynoylamino)butoxy]butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 153389081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).