2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide

C34H40FN3O5 — CID 71123707

About 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide

2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide (PubChem CID 71123707) has the molecular formula C34H40FN3O5 and a molecular weight of 589.71 g/mol. Its IUPAC name is 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
• PubChem CID: 71123707
• Molecular Formula: C34H40FN3O5
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.30
• IUPAC Name: 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide
• SMILES: CCOC(O)C(C)(C)Oc1ccc(N2C(=O)C3(CCN(C(=O)NC(C)c4ccccc4)CC3)C2c2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H40FN3O5/c1-5-42-31(40)33(3,4)43-28-17-15-27(16-18-28)38-29(25-11-13-26(35)14-12-25)34(30(38)39)19-21-37(22-20-34)32(41)36-23(2)24-9-7-6-8-10-24/h6-18,23,29,31,40H,5,19-22H2,1-4H3,(H,36,41)
• InChIKey: BSFLUKOLVIYVFS-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The IUPAC name of 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide (CID 71123707) is 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide.

What is the SMILES notation for 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The canonical SMILES for 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide is CCOC(O)C(C)(C)Oc1ccc(N2C(=O)C3(CCN(C(=O)NC(C)c4ccccc4)CC3)C2c2ccc(F)cc2)cc1.

What is the InChIKey of 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide?

The InChIKey is BSFLUKOLVIYVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN3O5/c1-5-42-31(40)33(3,4)43-28-17-15-27(16-18-28)38-29(25-11-13-26(35)14-12-25)34(30(38)39)19-21-37(22-20-34)32(41)36-23(2)24-9-7-6-8-10-24/h6-18,23,29,31,40H,5,19-22H2,1-4H3,(H,36,41).

What are the key properties of 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide?

2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide has a molecular weight of 589.71 g/mol, XLogP of 5.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-ethoxy-1-hydroxy-2-methylpropan-2-yl)oxyphenyl]-1-(4-fluorophenyl)-3-oxo-N-(1-phenylethyl)-2,7-diazaspiro[3.5]nonane-7-carboxamide is sourced from PubChem (CID 71123707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).