[2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

C32H43BrN5O7P — CID 153388857

About [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate

[2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (PubChem CID 153388857) has the molecular formula C32H43BrN5O7P and a molecular weight of 720.60 g/mol. Its IUPAC name is [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 153388857
• Molecular Formula: C32H43BrN5O7P
• Molecular Weight: 720.60 g/mol
• Exact Mass: 719.21
• IUPAC Name: [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3ccc(C(C)(C)CCOCC(C)(C)NC(=O)CBr)cc3c2n1Cc1cccc(O)c1OP(=O)(O)O
• InChI: InChI=1S/C32H43BrN5O7P/c1-6-7-11-25-36-27-28(38(25)18-20-9-8-10-24(39)29(20)45-46(41,42)43)22-16-21(12-13-23(22)35-30(27)34)31(2,3)14-15-44-19-32(4,5)37-26(40)17-33/h8-10,12-13,16,39H,6-7,11,14-15,17-19H2,1-5H3,(H2,34,35)(H,37,40)(H2,41,42,43)
• InChIKey: ZHGOPVGQGJORJQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 182.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.60
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate (CID 153388857) is [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3ccc(C(C)(C)CCOCC(C)(C)NC(=O)CBr)cc3c2n1Cc1cccc(O)c1OP(=O)(O)O.

What is the InChIKey of [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is ZHGOPVGQGJORJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43BrN5O7P/c1-6-7-11-25-36-27-28(38(25)18-20-9-8-10-24(39)29(20)45-46(41,42)43)22-16-21(12-13-23(22)35-30(27)34)31(2,3)14-15-44-19-32(4,5)37-26(40)17-33/h8-10,12-13,16,39H,6-7,11,14-15,17-19H2,1-5H3,(H2,34,35)(H,37,40)(H2,41,42,43).

What are the key properties of [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate?

[2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 720.60 g/mol, XLogP of 5.71, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-8-[4-[2-[(2-bromoacetyl)amino]-2-methylpropoxy]-2-methylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-6-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 153388857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).