ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate

C27H27N3O3 — CID 126586068

About ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate

ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate (PubChem CID 126586068) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate
• PubChem CID: 126586068
• Molecular Formula: C27H27N3O3
• Molecular Weight: 441.53 g/mol
• Exact Mass: 441.21
• IUPAC Name: ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate
• SMILES: CCOC(=O)/C(C)=C/c1cc(-c2ccc(NCc3cccc(C)c3)nc2)cc(C#N)c1OC
• InChI: InChI=1S/C27H27N3O3/c1-5-33-27(31)19(3)12-23-13-22(14-24(15-28)26(23)32-4)21-9-10-25(30-17-21)29-16-20-8-6-7-18(2)11-20/h6-14,17H,5,16H2,1-4H3,(H,29,30)/b19-12+
• InChIKey: YUADKAGCZBTKJM-XDHOZWIPSA-N
• XLogP: 5.52
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.53
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate?

The IUPAC name of ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate (CID 126586068) is ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate?

The canonical SMILES for ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cc(-c2ccc(NCc3cccc(C)c3)nc2)cc(C#N)c1OC.

What is the InChIKey of ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate?

The InChIKey is YUADKAGCZBTKJM-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-5-33-27(31)19(3)12-23-13-22(14-24(15-28)26(23)32-4)21-9-10-25(30-17-21)29-16-20-8-6-7-18(2)11-20/h6-14,17H,5,16H2,1-4H3,(H,29,30)/b19-12+.

What are the key properties of ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate?

ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate has a molecular weight of 441.53 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylprop-2-enoate is sourced from PubChem (CID 126586068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).