3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one

C36H35N3O5S — CID 158442515

About 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one

3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one (PubChem CID 158442515) has the molecular formula C36H35N3O5S and a molecular weight of 621.76 g/mol. Its IUPAC name is 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one
• PubChem CID: 158442515
• Molecular Formula: C36H35N3O5S
• Molecular Weight: 621.76 g/mol
• Exact Mass: 621.23
• IUPAC Name: 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4cn(CC5CCSCC5)cc(-c5ccc(C)cc5)c4=O)nc3)c2cc1OC
• InChI: InChI=1S/C36H35N3O5S/c1-23-4-6-25(7-5-23)29-21-39(20-24-11-14-45-15-12-24)22-30(36(29)41)32(40)16-26-8-9-27(19-38-26)44-33-10-13-37-31-18-35(43-3)34(42-2)17-28(31)33/h4-10,13,17-19,21-22,24H,11-12,14-16,20H2,1-3H3
• InChIKey: OAWDUQQEZTZDKC-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 92.54 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.76
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one?

The IUPAC name of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one (CID 158442515) is 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one.

What is the SMILES notation for 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one is COc1cc2nccc(Oc3ccc(CC(=O)c4cn(CC5CCSCC5)cc(-c5ccc(C)cc5)c4=O)nc3)c2cc1OC.

What is the InChIKey of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one?

The InChIKey is OAWDUQQEZTZDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N3O5S/c1-23-4-6-25(7-5-23)29-21-39(20-24-11-14-45-15-12-24)22-30(36(29)41)32(40)16-26-8-9-27(19-38-26)44-33-10-13-37-31-18-35(43-3)34(42-2)17-28(31)33/h4-10,13,17-19,21-22,24H,11-12,14-16,20H2,1-3H3.

What are the key properties of 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one?

3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one has a molecular weight of 621.76 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]acetyl]-5-(4-methylphenyl)-1-(thian-4-ylmethyl)pyridin-4-one is sourced from PubChem (CID 158442515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).