(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid

C33H32N4O4 — CID 69450239

About (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid

(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid (PubChem CID 69450239) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid
• PubChem CID: 69450239
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid
• SMILES: C[C@H](NC(=O)c1c(CN2CCN(C(=O)/C=C/C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
• InChI: InChI=1S/C33H32N4O4/c1-23(24-10-4-2-5-11-24)34-33(41)31-26-14-8-9-15-28(26)35-32(25-12-6-3-7-13-25)27(31)22-36-18-20-37(21-19-36)29(38)16-17-30(39)40/h2-17,23H,18-22H2,1H3,(H,34,41)(H,39,40)/b17-16+/t23-/m0/s1
• InChIKey: SCWVFAKUEFKMGD-OFYULWLWSA-N
• XLogP: 4.68
• TPSA: 102.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid?

The IUPAC name of (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid (CID 69450239) is (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid.

What is the SMILES notation for (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid?

The canonical SMILES for (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid is C[C@H](NC(=O)c1c(CN2CCN(C(=O)/C=C/C(=O)O)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1.

What is the InChIKey of (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid?

The InChIKey is SCWVFAKUEFKMGD-OFYULWLWSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-23(24-10-4-2-5-11-24)34-33(41)31-26-14-8-9-15-28(26)35-32(25-12-6-3-7-13-25)27(31)22-36-18-20-37(21-19-36)29(38)16-17-30(39)40/h2-17,23H,18-22H2,1H3,(H,34,41)(H,39,40)/b17-16+/t23-/m0/s1.

What are the key properties of (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid?

(E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid has a molecular weight of 548.64 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-oxo-4-[4-[[2-phenyl-4-[[(1S)-1-phenylethyl]carbamoyl]quinolin-3-yl]methyl]piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 69450239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).