tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate

C32H51N6O3PS — CID 155696750

About tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate

tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate (PubChem CID 155696750) has the molecular formula C32H51N6O3PS and a molecular weight of 630.84 g/mol. Its IUPAC name is tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate
• PubChem CID: 155696750
• Molecular Formula: C32H51N6O3PS
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.35
• IUPAC Name: tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate
• SMILES: CCCCc1nc2c(N)nc3ccc(N4CCN(CC(C)(S)COPCC(=O)OC(C)(C)C)CC4)cc3c2n1CCCC
• InChI: InChI=1S/C32H51N6O3PS/c1-7-9-11-26-35-28-29(38(26)14-10-8-2)24-19-23(12-13-25(24)34-30(28)33)37-17-15-36(16-18-37)21-32(6,43)22-40-42-20-27(39)41-31(3,4)5/h12-13,19,42-43H,7-11,14-18,20-22H2,1-6H3,(H2,33,34)
• InChIKey: WSJHGBFENZHJDL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 98.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate?

The IUPAC name of tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate (CID 155696750) is tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate.

What is the SMILES notation for tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate?

The canonical SMILES for tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate is CCCCc1nc2c(N)nc3ccc(N4CCN(CC(C)(S)COPCC(=O)OC(C)(C)C)CC4)cc3c2n1CCCC.

What is the InChIKey of tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate?

The InChIKey is WSJHGBFENZHJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51N6O3PS/c1-7-9-11-26-35-28-29(38(26)14-10-8-2)24-19-23(12-13-25(24)34-30(28)33)37-17-15-36(16-18-37)21-32(6,43)22-40-42-20-27(39)41-31(3,4)5/h12-13,19,42-43H,7-11,14-18,20-22H2,1-6H3,(H2,33,34).

What are the key properties of tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate?

tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate has a molecular weight of 630.84 g/mol, XLogP of 6.07, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[4-(4-amino-1,2-dibutylimidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methyl-2-sulfanylpropoxy]phosphanylacetate is sourced from PubChem (CID 155696750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).