methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate

C26H27N3O3 — CID 126586118

About methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate

methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate (PubChem CID 126586118) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate
• PubChem CID: 126586118
• Molecular Formula: C26H27N3O3
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.21
• IUPAC Name: methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)c1cc(-c2ccc(NCc3cccc(C)c3)nc2)cc(C#N)c1OC
• InChI: InChI=1S/C26H27N3O3/c1-17-7-6-8-18(11-17)15-28-23-10-9-19(16-29-23)20-12-21(14-27)24(31-4)22(13-20)26(2,3)25(30)32-5/h6-13,16H,15H2,1-5H3,(H,28,29)
• InChIKey: GVDAUIUZVSCXQB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate?

The IUPAC name of methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate (CID 126586118) is methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1cc(-c2ccc(NCc3cccc(C)c3)nc2)cc(C#N)c1OC.

What is the InChIKey of methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate?

The InChIKey is GVDAUIUZVSCXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-7-6-8-18(11-17)15-28-23-10-9-19(16-29-23)20-12-21(14-27)24(31-4)22(13-20)26(2,3)25(30)32-5/h6-13,16H,15H2,1-5H3,(H,28,29).

What are the key properties of methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate?

methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate has a molecular weight of 429.52 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-cyano-2-methoxy-5-[6-[(3-methylphenyl)methylamino]-3-pyridinyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 126586118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).