methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate

C27H31N9O7 — CID 44726363

About methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate

methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate (PubChem CID 44726363) has the molecular formula C27H31N9O7 and a molecular weight of 593.60 g/mol. Its IUPAC name is methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
• PubChem CID: 44726363
• Molecular Formula: C27H31N9O7
• Molecular Weight: 593.60 g/mol
• Exact Mass: 593.23
• IUPAC Name: methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate
• SMILES: CCOc1cc(/C=N\NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C(=O)OC)o1
• InChI: InChI=1S/C27H31N9O7/c1-3-40-22-13-17(7-9-20(22)41-16-18-8-10-21(42-18)27(38)39-2)14-29-31-26(37)23-19(15-35-11-5-4-6-12-35)30-34-36(23)25-24(28)32-43-33-25/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3,(H2,28,32)(H,31,37)/b29-14-
• InChIKey: IPWSYDGEGNZWRQ-NUJZUDFISA-N
• XLogP: 2.34
• TPSA: 198.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.60
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate (CID 44726363) is methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate is CCOc1cc(/C=N\NC(=O)c2c(CN3CCCCC3)nnn2-c2nonc2N)ccc1OCc1ccc(C(=O)OC)o1.

What is the InChIKey of methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

The InChIKey is IPWSYDGEGNZWRQ-NUJZUDFISA-N. The full InChI is InChI=1S/C27H31N9O7/c1-3-40-22-13-17(7-9-20(22)41-16-18-8-10-21(42-18)27(38)39-2)14-29-31-26(37)23-19(15-35-11-5-4-6-12-35)30-34-36(23)25-24(28)32-43-33-25/h7-10,13-14H,3-6,11-12,15-16H2,1-2H3,(H2,28,32)(H,31,37)/b29-14-.

What are the key properties of methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate?

methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate has a molecular weight of 593.60 g/mol, XLogP of 2.34, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[4-[(Z)-[[3-(4-amino-1,2,5-oxadiazol-3-yl)-5-(piperidin-1-ylmethyl)triazole-4-carbonyl]hydrazinylidene]methyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylate is sourced from PubChem (CID 44726363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).