2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone

C38H35N5O5 — CID 147707935

About 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone

2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone (PubChem CID 147707935) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone
• PubChem CID: 147707935
• Molecular Formula: C38H35N5O5
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.26
• IUPAC Name: 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone
• SMILES: COc1cc2c(Oc3ccc(CC(=O)c4nc(-c5ccccc5)c5ccccc5n4)nc3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C38H35N5O5/c1-45-35-23-30-32(24-36(35)47-19-7-16-43-17-20-46-21-18-43)39-15-14-34(30)48-28-13-12-27(40-25-28)22-33(44)38-41-31-11-6-5-10-29(31)37(42-38)26-8-3-2-4-9-26/h2-6,8-15,23-25H,7,16-22H2,1H3
• InChIKey: GUDJYSKHHMJGIH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 108.79 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone?

The IUPAC name of 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone (CID 147707935) is 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone.

What is the SMILES notation for 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone?

The canonical SMILES for 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone is COc1cc2c(Oc3ccc(CC(=O)c4nc(-c5ccccc5)c5ccccc5n4)nc3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone?

The InChIKey is GUDJYSKHHMJGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-45-35-23-30-32(24-36(35)47-19-7-16-43-17-20-46-21-18-43)39-15-14-34(30)48-28-13-12-27(40-25-28)22-33(44)38-41-31-11-6-5-10-29(31)37(42-38)26-8-3-2-4-9-26/h2-6,8-15,23-25H,7,16-22H2,1H3.

What are the key properties of 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone?

2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone has a molecular weight of 641.73 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxy-2-pyridinyl]-1-(4-phenylquinazolin-2-yl)ethanone is sourced from PubChem (CID 147707935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).