7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

C31H29N3O3 — CID 2895088

About 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol

7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (PubChem CID 2895088) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

Molecular Properties

• Compound Name: 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
• PubChem CID: 2895088
• Molecular Formula: C31H29N3O3
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.22
• IUPAC Name: 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
• SMILES: CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OCc1ccccc1
• InChI: InChI=1S/C31H29N3O3/c1-3-36-27-19-24(12-14-26(27)37-20-22-8-5-4-6-9-22)29(34-28-18-21(2)15-17-32-28)25-13-11-23-10-7-16-33-30(23)31(25)35/h4-19,29,35H,3,20H2,1-2H3,(H,32,34)
• InChIKey: YDDQFFMMAYWFAQ-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 76.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

The IUPAC name of 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol (CID 2895088) is 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol.

What is the SMILES notation for 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

The canonical SMILES for 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OCc1ccccc1.

What is the InChIKey of 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

The InChIKey is YDDQFFMMAYWFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-3-36-27-19-24(12-14-26(27)37-20-22-8-5-4-6-9-22)29(34-28-18-21(2)15-17-32-28)25-13-11-23-10-7-16-33-30(23)31(25)35/h4-19,29,35H,3,20H2,1-2H3,(H,32,34).

What are the key properties of 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol?

7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol has a molecular weight of 491.59 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-ethoxy-4-phenylmethoxyphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol is sourced from PubChem (CID 2895088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).