2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde

C28H33N5O4 — CID 87586946

About 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde

2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde (PubChem CID 87586946) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde.

Molecular Properties

• Compound Name: 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde
• PubChem CID: 87586946
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde
• SMILES: CCOCc1nc2c(N)nc3cc(-c4cccc(C5CN(C=O)CCO5)c4)ccc3c2n1CC(C)(C)O
• InChI: InChI=1S/C28H33N5O4/c1-4-36-15-24-31-25-26(33(24)16-28(2,3)35)21-9-8-19(13-22(21)30-27(25)29)18-6-5-7-20(12-18)23-14-32(17-34)10-11-37-23/h5-9,12-13,17,23,35H,4,10-11,14-16H2,1-3H3,(H2,29,30)
• InChIKey: XOBKAOWRWIWGRB-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde?

The IUPAC name of 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde (CID 87586946) is 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde.

What is the SMILES notation for 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde?

The canonical SMILES for 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde is CCOCc1nc2c(N)nc3cc(-c4cccc(C5CN(C=O)CCO5)c4)ccc3c2n1CC(C)(C)O.

What is the InChIKey of 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde?

The InChIKey is XOBKAOWRWIWGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-4-36-15-24-31-25-26(33(24)16-28(2,3)35)21-9-8-19(13-22(21)30-27(25)29)18-6-5-7-20(12-18)23-14-32(17-34)10-11-37-23/h5-9,12-13,17,23,35H,4,10-11,14-16H2,1-3H3,(H2,29,30).

What are the key properties of 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde?

2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde has a molecular weight of 503.60 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-7-yl]phenyl]morpholine-4-carbaldehyde is sourced from PubChem (CID 87586946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).