1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol

C26H40N6O3S — CID 143228029

About 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol

1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol (PubChem CID 143228029) has the molecular formula C26H40N6O3S and a molecular weight of 516.71 g/mol. Its IUPAC name is 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol.

Molecular Properties

• Compound Name: 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol
• PubChem CID: 143228029
• Molecular Formula: C26H40N6O3S
• Molecular Weight: 516.71 g/mol
• Exact Mass: 516.29
• IUPAC Name: 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol
• SMILES: CCOCc1nc2c(N)nc3cc(OCCCN4CCCC4=O)ccc3c2n1CCCCCN.CS
• InChI: InChI=1S/C25H36N6O3.CH4S/c1-2-33-17-21-29-23-24(31(21)14-5-3-4-11-26)19-10-9-18(16-20(19)28-25(23)27)34-15-7-13-30-12-6-8-22(30)32;1-2/h9-10,16H,2-8,11-15,17,26H2,1H3,(H2,27,28);2H,1H3
• InChIKey: VFIDDKSSGOQZHJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 121.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.71
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol?

The IUPAC name of 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol (CID 143228029) is 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol.

What is the SMILES notation for 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol?

The canonical SMILES for 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol is CCOCc1nc2c(N)nc3cc(OCCCN4CCCC4=O)ccc3c2n1CCCCCN.CS.

What is the InChIKey of 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol?

The InChIKey is VFIDDKSSGOQZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3.CH4S/c1-2-33-17-21-29-23-24(31(21)14-5-3-4-11-26)19-10-9-18(16-20(19)28-25(23)27)34-15-7-13-30-12-6-8-22(30)32;1-2/h9-10,16H,2-8,11-15,17,26H2,1H3,(H2,27,28);2H,1H3.

What are the key properties of 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol?

1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol has a molecular weight of 516.71 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-1-(5-aminopentyl)-2-(ethoxymethyl)imidazo[4,5-c]quinolin-7-yl]oxypropyl]pyrrolidin-2-one;methanethiol is sourced from PubChem (CID 143228029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).