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

C25H35N5O6 — CID 18407601

About 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (PubChem CID 18407601) has the molecular formula C25H35N5O6 and a molecular weight of 501.58 g/mol. Its IUPAC name is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• PubChem CID: 18407601
• Molecular Formula: C25H35N5O6
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.26
• IUPAC Name: 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
• SMILES: CN1CCN(/N=C/c2ccc(C3=NOC(CC4(OCC(=O)O)CCN(CC(=O)O)CC4)C3)cc2)CC1
• InChI: InChI=1S/C25H35N5O6/c1-28-10-12-30(13-11-28)26-16-19-2-4-20(5-3-19)22-14-21(36-27-22)15-25(35-18-24(33)34)6-8-29(9-7-25)17-23(31)32/h2-5,16,21H,6-15,17-18H2,1H3,(H,31,32)(H,33,34)/b26-16+
• InChIKey: HWHLQEJXZBETTR-WGOQTCKBSA-N
• XLogP: 1.17
• TPSA: 127.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	1.17
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-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid (CID 18407601) is 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is CN1CCN(/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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid?

The InChIKey is HWHLQEJXZBETTR-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H35N5O6/c1-28-10-12-30(13-11-28)26-16-19-2-4-20(5-3-19)22-14-21(36-27-22)15-25(35-18-24(33)34)6-8-29(9-7-25)17-23(31)32/h2-5,16,21H,6-15,17-18H2,1H3,(H,31,32)(H,33,34)/b26-16+.

What are the key properties of 2-[4-(carboxymethoxy)-4-[[3-[4-[(E)-(4-methylpiperazin-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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid has a molecular weight of 501.58 g/mol, XLogP of 1.17, 10 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-methylpiperazin-1-yl)iminomethyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 18407601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).