4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

C46H48N4O6 — CID 89123163

About 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile

4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (PubChem CID 89123163) has the molecular formula C46H48N4O6 and a molecular weight of 752.91 g/mol. Its IUPAC name is 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• PubChem CID: 89123163
• Molecular Formula: C46H48N4O6
• Molecular Weight: 752.91 g/mol
• Exact Mass: 752.36
• IUPAC Name: 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile
• SMILES: COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4cccc(C(C)C)c4)cc3)CC2)cc(OC)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1
• InChI: InChI=1S/C46H48N4O6/c1-33(2)39-6-5-7-40(28-39)54-25-20-34-8-12-36(13-9-34)31-49-21-23-50(24-22-49)45(51)19-16-38-26-42(52-3)46(43(27-38)53-4)56-44-18-17-41(30-48-44)55-32-37-14-10-35(29-47)11-15-37/h5-19,26-28,30,33H,20-25,31-32H2,1-4H3/b19-16+
• InChIKey: IYPYJKRTSZAIDL-KNTRCKAVSA-N
• XLogP: 8.44
• TPSA: 106.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.91
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The IUPAC name of 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile (CID 89123163) is 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile.

What is the SMILES notation for 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The canonical SMILES for 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is COc1cc(/C=C/C(=O)N2CCN(Cc3ccc(CCOc4cccc(C(C)C)c4)cc3)CC2)cc(OC)c1Oc1ccc(OCc2ccc(C#N)cc2)cn1.

What is the InChIKey of 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

The InChIKey is IYPYJKRTSZAIDL-KNTRCKAVSA-N. The full InChI is InChI=1S/C46H48N4O6/c1-33(2)39-6-5-7-40(28-39)54-25-20-34-8-12-36(13-9-34)31-49-21-23-50(24-22-49)45(51)19-16-38-26-42(52-3)46(43(27-38)53-4)56-44-18-17-41(30-48-44)55-32-37-14-10-35(29-47)11-15-37/h5-19,26-28,30,33H,20-25,31-32H2,1-4H3/b19-16+.

What are the key properties of 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile?

4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 752.91 g/mol, XLogP of 8.44, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[2,6-dimethoxy-4-[(E)-3-oxo-3-[4-[[4-[2-(3-propan-2-ylphenoxy)ethyl]phenyl]methyl]piperazin-1-yl]prop-1-enyl]phenoxy]-3-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 89123163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).