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

C27H39N5O6 — CID 18407547

About 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-propylpiperazin-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-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407547) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-propylpiperazin-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-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407547
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: CCCN1CCN(/N=C/c2ccc(C3=NOC(CC4(OCC(=O)O)CCN(CC(=O)O)CC4)C3)cc2)CC1
• InChI: InChI=1S/C27H39N5O6/c1-2-9-30-12-14-32(15-13-30)28-18-21-3-5-22(6-4-21)24-16-23(38-29-24)17-27(37-20-26(35)36)7-10-31(11-8-27)19-25(33)34/h3-6,18,23H,2,7-17,19-20H2,1H3,(H,33,34)(H,35,36)/b28-18+
• InChIKey: VYBGJDZEHMMHDG-MTDXEUNCSA-N
• XLogP: 1.95
• TPSA: 127.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.95
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-propylpiperazin-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-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407547) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-propylpiperazin-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-propylpiperazin-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-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CCCN1CCN(/N=C/c2ccc(C3=NOC(CC4(OCC(=O)O)CCN(CC(=O)O)CC4)C3)cc2)CC1.

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

The InChIKey is VYBGJDZEHMMHDG-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H39N5O6/c1-2-9-30-12-14-32(15-13-30)28-18-21-3-5-22(6-4-21)24-16-23(38-29-24)17-27(37-20-26(35)36)7-10-31(11-8-27)19-25(33)34/h3-6,18,23H,2,7-17,19-20H2,1H3,(H,33,34)(H,35,36)/b28-18+.

What are the key properties of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-propylpiperazin-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-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 529.64 g/mol, XLogP of 1.95, 12 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-propylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).