4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal

C29H44N6O2 — CID 155696822

About 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal

4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal (PubChem CID 155696822) has the molecular formula C29H44N6O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal.

Molecular Properties

• Compound Name: 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal
• PubChem CID: 155696822
• Molecular Formula: C29H44N6O2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.35
• IUPAC Name: 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal
• SMILES: CCCCc1nc2c([nH]1)c(N)nc1ccc(N3CCN(CC(C)(C)COCC(C)(C)CC=O)CC3)cc12
• InChI: InChI=1S/C29H44N6O2/c1-6-7-8-24-32-25-22-17-21(9-10-23(22)31-27(30)26(25)33-24)35-14-12-34(13-15-35)18-29(4,5)20-37-19-28(2,3)11-16-36/h9-10,16-17H,6-8,11-15,18-20H2,1-5H3,(H2,30,31)(H,32,33)
• InChIKey: SUESUJACWSRGRF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal (CID 155696822) is 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal.

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

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

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

The InChIKey is SUESUJACWSRGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N6O2/c1-6-7-8-24-32-25-22-17-21(9-10-23(22)31-27(30)26(25)33-24)35-14-12-34(13-15-35)18-29(4,5)20-37-19-28(2,3)11-16-36/h9-10,16-17H,6-8,11-15,18-20H2,1-5H3,(H2,30,31)(H,32,33).

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

4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal has a molecular weight of 508.71 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-8-yl)piperazin-1-yl]-2,2-dimethylpropoxy]-3,3-dimethylbutanal is sourced from PubChem (CID 155696822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).