[3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate

C25H33N5O7 — CID 176998689

About [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate

[3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate (PubChem CID 176998689) has the molecular formula C25H33N5O7 and a molecular weight of 515.57 g/mol. Its IUPAC name is [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate
• PubChem CID: 176998689
• Molecular Formula: C25H33N5O7
• Molecular Weight: 515.57 g/mol
• Exact Mass: 515.24
• IUPAC Name: [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate
• SMILES: COc1cc(O)c(/C=N/C(C)C)c(OCC(=O)Nc2cc(C3CCC(OC(=O)N4CCCO4)C3)[nH]n2)c1
• InChI: InChI=1S/C25H33N5O7/c1-15(2)26-13-19-21(31)10-18(34-3)11-22(19)35-14-24(32)27-23-12-20(28-29-23)16-5-6-17(9-16)37-25(33)30-7-4-8-36-30/h10-13,15-17,31H,4-9,14H2,1-3H3,(H2,27,28,29,32)/b26-13+
• InChIKey: NLJKSPQCTOOJER-LGJNPRDNSA-N
• XLogP: 3.38
• TPSA: 147.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.57
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate?

The IUPAC name of [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate (CID 176998689) is [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate.

What is the SMILES notation for [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate?

The canonical SMILES for [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate is COc1cc(O)c(/C=N/C(C)C)c(OCC(=O)Nc2cc(C3CCC(OC(=O)N4CCCO4)C3)[nH]n2)c1.

What is the InChIKey of [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate?

The InChIKey is NLJKSPQCTOOJER-LGJNPRDNSA-N. The full InChI is InChI=1S/C25H33N5O7/c1-15(2)26-13-19-21(31)10-18(34-3)11-22(19)35-14-24(32)27-23-12-20(28-29-23)16-5-6-17(9-16)37-25(33)30-7-4-8-36-30/h10-13,15-17,31H,4-9,14H2,1-3H3,(H2,27,28,29,32)/b26-13+.

What are the key properties of [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate?

[3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate has a molecular weight of 515.57 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[2-[3-hydroxy-5-methoxy-2-(propan-2-yliminomethyl)phenoxy]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] 1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 176998689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).