3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one

C36H38N4O7 — CID 158942229

About 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one

3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one (PubChem CID 158942229) has the molecular formula C36H38N4O7 and a molecular weight of 638.72 g/mol. Its IUPAC name is 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
• PubChem CID: 158942229
• Molecular Formula: C36H38N4O7
• Molecular Weight: 638.72 g/mol
• Exact Mass: 638.27
• IUPAC Name: 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one
• SMILES: COCCOc1cc2ncnc(Oc3ccc(CC(=O)c4c5n(n(-c6ccccc6)c4=O)CCCC5)cc3C)c2cc1OCCOC
• InChI: InChI=1S/C36H38N4O7/c1-24-19-25(20-30(41)34-29-11-7-8-14-39(29)40(36(34)42)26-9-5-4-6-10-26)12-13-31(24)47-35-27-21-32(45-17-15-43-2)33(46-18-16-44-3)22-28(27)37-23-38-35/h4-6,9-10,12-13,19,21-23H,7-8,11,14-18,20H2,1-3H3
• InChIKey: JKJVUPZDDFSBFE-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 115.93 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	638.72
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
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 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one?

The IUPAC name of 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one (CID 158942229) is 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one.

What is the SMILES notation for 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one?

The canonical SMILES for 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one is COCCOc1cc2ncnc(Oc3ccc(CC(=O)c4c5n(n(-c6ccccc6)c4=O)CCCC5)cc3C)c2cc1OCCOC.

What is the InChIKey of 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one?

The InChIKey is JKJVUPZDDFSBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N4O7/c1-24-19-25(20-30(41)34-29-11-7-8-14-39(29)40(36(34)42)26-9-5-4-6-10-26)12-13-31(24)47-35-27-21-32(45-17-15-43-2)33(46-18-16-44-3)22-28(27)37-23-38-35/h4-6,9-10,12-13,19,21-23H,7-8,11,14-18,20H2,1-3H3.

What are the key properties of 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one?

3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one has a molecular weight of 638.72 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-methylphenyl]acetyl]-1-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-one is sourced from PubChem (CID 158942229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).