2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one

C34H34N4O5 — CID 24864512

About 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one

2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one (PubChem CID 24864512) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one
• PubChem CID: 24864512
• Molecular Formula: C34H34N4O5
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one
• SMILES: COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C34H34N4O5/c1-40-31-21-27-29(22-32(31)42-17-5-14-38-15-18-41-19-16-38)35-13-12-30(27)43-26-10-8-25(9-11-26)28-23-36-33(37-34(28)39)20-24-6-3-2-4-7-24/h2-4,6-13,21-23H,5,14-20H2,1H3,(H,36,37,39)
• InChIKey: DSMDOGYKOPDKOX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 98.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one?

The IUPAC name of 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one (CID 24864512) is 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one.

What is the SMILES notation for 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one?

The canonical SMILES for 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one is COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)[nH]c4=O)cc3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one?

The InChIKey is DSMDOGYKOPDKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-40-31-21-27-29(22-32(31)42-17-5-14-38-15-18-41-19-16-38)35-13-12-30(27)43-26-10-8-25(9-11-26)28-23-36-33(37-34(28)39)20-24-6-3-2-4-7-24/h2-4,6-13,21-23H,5,14-20H2,1H3,(H,36,37,39).

What are the key properties of 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one?

2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one has a molecular weight of 578.67 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-5-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 24864512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).