[2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

C30H40N5O6P — CID 153388980

About [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate

[2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (PubChem CID 153388980) has the molecular formula C30H40N5O6P and a molecular weight of 597.65 g/mol. Its IUPAC name is [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• PubChem CID: 153388980
• Molecular Formula: C30H40N5O6P
• Molecular Weight: 597.65 g/mol
• Exact Mass: 597.27
• IUPAC Name: [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate
• SMILES: CCCCc1nc2c(N)nc3cc(C(C)(C)C(C)(C)NC(=O)CC)ccc3c2n1Cc1cc(O)ccc1OP(=O)(O)O
• InChI: InChI=1S/C30H40N5O6P/c1-7-9-10-24-33-26-27(35(24)17-18-15-20(36)12-14-23(18)41-42(38,39)40)21-13-11-19(16-22(21)32-28(26)31)29(3,4)30(5,6)34-25(37)8-2/h11-16,36H,7-10,17H2,1-6H3,(H2,31,32)(H,34,37)(H2,38,39,40)
• InChIKey: KSADSLFSYKAFOP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 172.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The IUPAC name of [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate (CID 153388980) is [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate.

What is the SMILES notation for [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The canonical SMILES for [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is CCCCc1nc2c(N)nc3cc(C(C)(C)C(C)(C)NC(=O)CC)ccc3c2n1Cc1cc(O)ccc1OP(=O)(O)O.

What is the InChIKey of [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

The InChIKey is KSADSLFSYKAFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N5O6P/c1-7-9-10-24-33-26-27(35(24)17-18-15-20(36)12-14-23(18)41-42(38,39)40)21-13-11-19(16-22(21)32-28(26)31)29(3,4)30(5,6)34-25(37)8-2/h11-16,36H,7-10,17H2,1-6H3,(H2,31,32)(H,34,37)(H2,38,39,40).

What are the key properties of [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate?

[2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate has a molecular weight of 597.65 g/mol, XLogP of 5.32, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-amino-2-butyl-7-[2,3-dimethyl-3-(propanoylamino)butan-2-yl]imidazo[4,5-c]quinolin-1-yl]methyl]-4-hydroxyphenyl] dihydrogen phosphate is sourced from PubChem (CID 153388980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).