[2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone

C₄₃H₃₆N₄O₃ — CID 177077621

About [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone

[2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone (PubChem CID 177077621) has the molecular formula C₄₃H₃₆N₄O₃ and a molecular weight of 656.79 g/mol. Its IUPAC name is [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone
• PubChem CID: 177077621
• Molecular Formula: C₄₃H₃₆N₄O₃
• Molecular Weight: 656.79 g/mol
• Exact Mass: 656.28
• IUPAC Name: [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone
• SMILES: COc1cc(-c2cccc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)c2cc(C(=O)N3CCOCC3)ccc2n1
• InChI: InChI=1S/C43H36N4O3/c1-49-41-28-38(39-27-33(20-21-40(39)45-41)42(48)46-22-24-50-25-23-46)32-13-11-12-31(26-32)34-29-44-47(30-34)43(35-14-5-2-6-15-35,36-16-7-3-8-17-36)37-18-9-4-10-19-37/h2-21,26-30H,22-25H2,1H3
• InChIKey: NOYYJWPWBNEINJ-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 69.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.79
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone?

The IUPAC name of [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone (CID 177077621) is [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone is COc1cc(-c2cccc(-c3cnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c3)c2)c2cc(C(=O)N3CCOCC3)ccc2n1.

What is the InChIKey of [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone?

The InChIKey is NOYYJWPWBNEINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36N4O3/c1-49-41-28-38(39-27-33(20-21-40(39)45-41)42(48)46-22-24-50-25-23-46)32-13-11-12-31(26-32)34-29-44-47(30-34)43(35-14-5-2-6-15-35,36-16-7-3-8-17-36)37-18-9-4-10-19-37/h2-21,26-30H,22-25H2,1H3.

What are the key properties of [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone?

[2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone has a molecular weight of 656.79 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[3-(1-tritylpyrazol-4-yl)phenyl]quinolin-6-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 177077621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177077621 — identifiers, structure, computed properties (public domain)

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