4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile

C₃₁H₃₁N₃O₃ — CID 126518389

About 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 126518389) has the molecular formula C₃₁H₃₁N₃O₃ and a molecular weight of 493.61 g/mol. Its IUPAC name is 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
• PubChem CID: 126518389
• Molecular Formula: C₃₁H₃₁N₃O₃
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.24
• IUPAC Name: 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile
• SMILES: COc1c(-c2ccc(N3CC(C)OC(C(C)(C)O)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
• InChI: InChI=1S/C31H31N3O3/c1-20-18-34(19-28(37-20)31(2,3)35)24-14-12-23(13-15-24)27-17-33-29-25(6-5-7-26(29)30(27)36-4)22-10-8-21(16-32)9-11-22/h5-15,17,20,28,35H,18-19H2,1-4H3
• InChIKey: WKOBRNLBQOYGRD-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 78.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?

The IUPAC name of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile (CID 126518389) is 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile.

What is the SMILES notation for 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?

The canonical SMILES for 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3CC(C)OC(C(C)(C)O)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.

What is the InChIKey of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?

The InChIKey is WKOBRNLBQOYGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-20-18-34(19-28(37-20)31(2,3)35)24-14-12-23(13-15-24)27-17-33-29-25(6-5-7-26(29)30(27)36-4)22-10-8-21(16-32)9-11-22/h5-15,17,20,28,35H,18-19H2,1-4H3.

What are the key properties of 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile?

4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 493.61 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[2-(2-hydroxypropan-2-yl)-6-methylmorpholin-4-yl]phenyl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 126518389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 126518389 — identifiers, structure, computed properties (public domain)

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