2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

C30H37N5O6 — CID 18407557

About 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407557) has the molecular formula C30H37N5O6 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407557
• Molecular Formula: C30H37N5O6
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.27
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: O=C(O)COC1(CC2CC(c3ccc(/C=N/N4CCN(c5ccccc5)CC4)cc3)=NO2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C30H37N5O6/c36-28(37)21-33-12-10-30(11-13-33,40-22-29(38)39)19-26-18-27(32-41-26)24-8-6-23(7-9-24)20-31-35-16-14-34(15-17-35)25-4-2-1-3-5-25/h1-9,20,26H,10-19,21-22H2,(H,36,37)(H,38,39)/b31-20+
• InChIKey: NONMVAQCMVEYGA-AJBULDERSA-N
• XLogP: 2.75
• TPSA: 127.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407557) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is O=C(O)COC1(CC2CC(c3ccc(/C=N/N4CCN(c5ccccc5)CC4)cc3)=NO2)CCN(CC(=O)O)CC1.

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

The InChIKey is NONMVAQCMVEYGA-AJBULDERSA-N. The full InChI is InChI=1S/C30H37N5O6/c36-28(37)21-33-12-10-30(11-13-33,40-22-29(38)39)19-26-18-27(32-41-26)24-8-6-23(7-9-24)20-31-35-16-14-34(15-17-35)25-4-2-1-3-5-25/h1-9,20,26H,10-19,21-22H2,(H,36,37)(H,38,39)/b31-20+.

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

2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 563.66 g/mol, XLogP of 2.75, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-phenylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).