methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C28H33N5O3 — CID 58809285

About methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 58809285) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• PubChem CID: 58809285
• Molecular Formula: C28H33N5O3
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.26
• IUPAC Name: methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
• SMILES: COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc12)C(C)C
• InChI: InChI=1S/C28H33N5O3/c1-20(2)26(28(35)36-3)31-27-22-11-7-8-12-23(22)29-24(30-27)19-32-15-17-33(18-16-32)25(34)14-13-21-9-5-4-6-10-21/h4-14,20,26H,15-19H2,1-3H3,(H,29,30,31)/b14-13+/t26-/m0/s1
• InChIKey: CQNWEOTUVOBGAC-ODUIWNOOSA-N
• XLogP: 3.60
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 58809285) is methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(C(=O)/C=C/c3ccccc3)CC2)nc2ccccc12)C(C)C.

What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

The InChIKey is CQNWEOTUVOBGAC-ODUIWNOOSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-20(2)26(28(35)36-3)31-27-22-11-7-8-12-23(22)29-24(30-27)19-32-15-17-33(18-16-32)25(34)14-13-21-9-5-4-6-10-21/h4-14,20,26H,15-19H2,1-3H3,(H,29,30,31)/b14-13+/t26-/m0/s1.

What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?

methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 487.60 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 58809285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).