methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate

C28H30N2O5 — CID 126717239

About methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate

methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate (PubChem CID 126717239) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate
• PubChem CID: 126717239
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate
• SMILES: COCC(C)C(=O)N(Cc1ccc(-c2ccc(OC)nc2)cc1)c1cccc(/C=C/C(=O)OC)c1
• InChI: InChI=1S/C28H30N2O5/c1-20(19-33-2)28(32)30(25-7-5-6-21(16-25)10-15-27(31)35-4)18-22-8-11-23(12-9-22)24-13-14-26(34-3)29-17-24/h5-17,20H,18-19H2,1-4H3/b15-10+
• InChIKey: YMHIMSIUZQOTGB-XNTDXEJSSA-N
• XLogP: 4.76
• TPSA: 77.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
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 methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate (CID 126717239) is methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate is COCC(C)C(=O)N(Cc1ccc(-c2ccc(OC)nc2)cc1)c1cccc(/C=C/C(=O)OC)c1.

What is the InChIKey of methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate?

The InChIKey is YMHIMSIUZQOTGB-XNTDXEJSSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-20(19-33-2)28(32)30(25-7-5-6-21(16-25)10-15-27(31)35-4)18-22-8-11-23(12-9-22)24-13-14-26(34-3)29-17-24/h5-17,20H,18-19H2,1-4H3/b15-10+.

What are the key properties of methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate?

methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate has a molecular weight of 474.56 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[3-[(3-methoxy-2-methylpropanoyl)-[[4-(6-methoxy-3-pyridinyl)phenyl]methyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 126717239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).