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

C37H52N6O5 — CID 171344613

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

tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate (PubChem CID 171344613) has the molecular formula C37H52N6O5 and a molecular weight of 660.86 g/mol. Its IUPAC name is tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate
• PubChem CID: 171344613
• Molecular Formula: C37H52N6O5
• Molecular Weight: 660.86 g/mol
• Exact Mass: 660.40
• IUPAC Name: tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate
• SMILES: COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCCN1CCOCC1)Cc1cccc(OCC(=O)OC(C)(C)C)c1
• InChI: InChI=1S/C37H52N6O5/c1-37(2,3)48-33(44)27-47-29-12-9-11-28(25-29)26-42(18-10-17-41-20-23-46-24-21-41)16-7-8-19-43-32(15-22-45-4)40-34-35(43)30-13-5-6-14-31(30)39-36(34)38/h5-6,9,11-14,25H,7-8,10,15-24,26-27H2,1-4H3,(H2,38,39)
• InChIKey: HOUSGSWLRQSOKA-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 117.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• 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 tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate?

The IUPAC name of tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate (CID 171344613) is tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate.

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

The canonical SMILES for tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate is COCCc1nc2c(N)nc3ccccc3c2n1CCCCN(CCCN1CCOCC1)Cc1cccc(OCC(=O)OC(C)(C)C)c1.

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

The InChIKey is HOUSGSWLRQSOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N6O5/c1-37(2,3)48-33(44)27-47-29-12-9-11-28(25-29)26-42(18-10-17-41-20-23-46-24-21-41)16-7-8-19-43-32(15-22-45-4)40-34-35(43)30-13-5-6-14-31(30)39-36(34)38/h5-6,9,11-14,25H,7-8,10,15-24,26-27H2,1-4H3,(H2,38,39).

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

tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate has a molecular weight of 660.86 g/mol, XLogP of 5.08, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[4-[4-amino-2-(2-methoxyethyl)imidazo[4,5-c]quinolin-1-yl]butyl-(3-morpholin-4-ylpropyl)amino]methyl]phenoxy]acetate is sourced from PubChem (CID 171344613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).