[3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

C32H40N5O7P — CID 153388899

About [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

[3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 153388899) has the molecular formula C32H40N5O7P and a molecular weight of 637.67 g/mol. Its IUPAC name is [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 153388899
• Molecular Formula: C32H40N5O7P
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.27
• IUPAC Name: [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: C/C=C\C(=O)N(C=O)C(C)(C)C(C)(C)c1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cc(OP(=O)(O)O)ccc3O)c12
• InChI: InChI=1S/C32H40N5O7P/c1-7-9-11-26-35-28-29(36(26)18-20-16-22(13-15-25(20)39)44-45(41,42)43)23-14-12-21(17-24(23)34-30(28)33)31(3,4)32(5,6)37(19-38)27(40)10-8-2/h8,10,12-17,19,39H,7,9,11,18H2,1-6H3,(H2,33,34)(H2,41,42,43)/b10-8-
• InChIKey: AVUAWKVWVPENLL-NTMALXAHSA-N
• XLogP: 5.35
• TPSA: 181.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 153388899) is [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is C/C=C\C(=O)N(C=O)C(C)(C)C(C)(C)c1ccc2c(c1)nc(N)c1nc(CCCC)n(Cc3cc(OP(=O)(O)O)ccc3O)c12.

What is the InChIKey of [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is AVUAWKVWVPENLL-NTMALXAHSA-N. The full InChI is InChI=1S/C32H40N5O7P/c1-7-9-11-26-35-28-29(36(26)18-20-16-22(13-15-25(20)39)44-45(41,42)43)23-14-12-21(17-24(23)34-30(28)33)31(3,4)32(5,6)37(19-38)27(40)10-8-2/h8,10,12-17,19,39H,7,9,11,18H2,1-6H3,(H2,33,34)(H2,41,42,43)/b10-8-.

What are the key properties of [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

[3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 637.67 g/mol, XLogP of 5.35, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[4-amino-7-[3-[[(Z)-but-2-enoyl]-formylamino]-2,3-dimethylbutan-2-yl]-2-butylimidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 153388899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).