2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid

C30H39N5O4 — CID 70118701

About 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid

2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid (PubChem CID 70118701) has the molecular formula C30H39N5O4 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
• PubChem CID: 70118701
• Molecular Formula: C30H39N5O4
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.30
• IUPAC Name: 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid
• SMILES: CN1CCN(N=Cc2ccc(C3=NOC(CC4(OCc5ccccc5)CCN(CC(=O)O)CC4)C3)cc2)CC1
• InChI: InChI=1S/C30H39N5O4/c1-33-15-17-35(18-16-33)31-21-24-7-9-26(10-8-24)28-19-27(39-32-28)20-30(38-23-25-5-3-2-4-6-25)11-13-34(14-12-30)22-29(36)37/h2-10,21,27H,11-20,22-23H2,1H3,(H,36,37)
• InChIKey: ONAJFPSVBJKRBT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 90.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid (CID 70118701) is 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

The canonical SMILES for 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid is CN1CCN(N=Cc2ccc(C3=NOC(CC4(OCc5ccccc5)CCN(CC(=O)O)CC4)C3)cc2)CC1.

What is the InChIKey of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

The InChIKey is ONAJFPSVBJKRBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O4/c1-33-15-17-35(18-16-33)31-21-24-7-9-26(10-8-24)28-19-27(39-32-28)20-30(38-23-25-5-3-2-4-6-25)11-13-34(14-12-30)22-29(36)37/h2-10,21,27H,11-20,22-23H2,1H3,(H,36,37).

What are the key properties of 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid?

2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid has a molecular weight of 533.67 g/mol, XLogP of 3.29, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-[4-[(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylmethoxypiperidin-1-yl]acetic acid is sourced from PubChem (CID 70118701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).