(Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile

C31H41N7O3 — CID 162375733

About (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile

(Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile (PubChem CID 162375733) has the molecular formula C31H41N7O3 and a molecular weight of 559.72 g/mol. Its IUPAC name is (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile
• PubChem CID: 162375733
• Molecular Formula: C31H41N7O3
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.33
• IUPAC Name: (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile
• SMILES: C=CC(=O)N1CCN(c2cc(OCCN(C)C)cc(-c3noc(C4(C)CCCC(C)=C4/C(C#N)=C(\C)N)n3)c2)CC1
• InChI: InChI=1S/C31H41N7O3/c1-7-27(39)38-13-11-37(12-14-38)24-17-23(18-25(19-24)40-16-15-36(5)6)29-34-30(41-35-29)31(4)10-8-9-21(2)28(31)26(20-32)22(3)33/h7,17-19H,1,8-16,33H2,2-6H3/b26-22+
• InChIKey: DUHWCAUUSGFJPP-XTCLZLMSSA-N
• XLogP: 4.03
• TPSA: 124.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile?

The IUPAC name of (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile (CID 162375733) is (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile.

What is the SMILES notation for (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile?

The canonical SMILES for (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile is C=CC(=O)N1CCN(c2cc(OCCN(C)C)cc(-c3noc(C4(C)CCCC(C)=C4/C(C#N)=C(\C)N)n3)c2)CC1.

What is the InChIKey of (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile?

The InChIKey is DUHWCAUUSGFJPP-XTCLZLMSSA-N. The full InChI is InChI=1S/C31H41N7O3/c1-7-27(39)38-13-11-37(12-14-38)24-17-23(18-25(19-24)40-16-15-36(5)6)29-34-30(41-35-29)31(4)10-8-9-21(2)28(31)26(20-32)22(3)33/h7,17-19H,1,8-16,33H2,2-6H3/b26-22+.

What are the key properties of (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile?

(Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile has a molecular weight of 559.72 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-amino-2-[6-[3-[3-[2-(dimethylamino)ethoxy]-5-(4-prop-2-enoylpiperazin-1-yl)phenyl]-1,2,4-oxadiazol-5-yl]-2,6-dimethylcyclohexen-1-yl]but-2-enenitrile is sourced from PubChem (CID 162375733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).