ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate

C37H52N6O5 — CID 53238527

About ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate

ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate (PubChem CID 53238527) has the molecular formula C37H52N6O5 and a molecular weight of 660.86 g/mol. Its IUPAC name is ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate
• PubChem CID: 53238527
• Molecular Formula: C37H52N6O5
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.40
• IUPAC Name: ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate
• SMILES: CCOC(=O)C(C)(C)Oc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)CCCN2CCOCC2)c1
• InChI: InChI=1S/C37H52N6O5/c1-5-47-36(44)37(2,3)48-29-13-10-12-28(26-29)27-42(19-11-18-41-21-24-46-25-22-41)17-8-9-20-43-32(16-23-45-4)40-33-34(43)30-14-6-7-15-31(30)39-35(33)38/h6-7,10,12-15,26H,5,8-9,11,16-25,27H2,1-4H3,(H2,38,39)
• InChIKey: PZHRPZICMPHCBF-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.86
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate (CID 53238527) is ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1cccc(CN(CCCCn2c(CCOC)nc3c(N)nc4ccccc4c32)CCCN2CCOCC2)c1.

What is the InChIKey of ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

The InChIKey is PZHRPZICMPHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O5/c1-5-47-36(44)37(2,3)48-29-13-10-12-28(26-29)27-42(19-11-18-41-21-24-46-25-22-41)17-8-9-20-43-32(16-23-45-4)40-33-34(43)30-14-6-7-15-31(30)39-35(33)38/h6-7,10,12-15,26H,5,8-9,11,16-25,27H2,1-4H3,(H2,38,39).

What are the key properties of ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate?

ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate has a molecular weight of 660.86 g/mol, XLogP of 5.08, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 53238527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).