tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate

C31H48N6O3 — CID 167068968

About tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate

tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate (PubChem CID 167068968) has the molecular formula C31H48N6O3 and a molecular weight of 552.76 g/mol. Its IUPAC name is tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate
• PubChem CID: 167068968
• Molecular Formula: C31H48N6O3
• Molecular Weight: 552.76 g/mol
• Exact Mass: 552.38
• IUPAC Name: tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CC(C)(C)OC(C)(C)CC(=O)OC(C)(C)C)CC3)cc12
• InChI: InChI=1S/C31H48N6O3/c1-9-10-11-24-34-26-22-18-21(12-13-23(22)33-28(32)27(26)35-24)37-16-14-36(15-17-37)20-31(7,8)40-30(5,6)19-25(38)39-29(2,3)4/h12-13,18H,9-11,14-17,19-20H2,1-8H3,(H2,32,33)(H,34,35)
• InChIKey: OQGRUBWFLNSSDS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 109.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.76
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate?

The IUPAC name of tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate (CID 167068968) is tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate.

What is the SMILES notation for tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate?

The canonical SMILES for tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate is CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CC(C)(C)OC(C)(C)CC(=O)OC(C)(C)C)CC3)cc12.

What is the InChIKey of tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate?

The InChIKey is OQGRUBWFLNSSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O3/c1-9-10-11-24-34-26-22-18-21(12-13-23(22)33-28(32)27(26)35-24)37-16-14-36(15-17-37)20-31(7,8)40-30(5,6)19-25(38)39-29(2,3)4/h12-13,18H,9-11,14-17,19-20H2,1-8H3,(H2,32,33)(H,34,35).

What are the key properties of tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate?

tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate has a molecular weight of 552.76 g/mol, XLogP of 5.46, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2-methylpropan-2-yl]oxy-3-methylbutanoate is sourced from PubChem (CID 167068968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).