4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde

C29H38N4O5 — CID 58980752

About 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde

4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde (PubChem CID 58980752) has the molecular formula C29H38N4O5 and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde.

Molecular Properties

• Compound Name: 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde
• PubChem CID: 58980752
• Molecular Formula: C29H38N4O5
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.28
• IUPAC Name: 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C=O)cc3)nc1)CC2
• InChI: InChI=1S/C29H38N4O5/c1-4-5-14-33-27(36)25(26(35)20(2)3)31-28(37)29(33)12-15-32(16-13-29)18-22-8-11-24(30-17-22)38-23-9-6-21(19-34)7-10-23/h6-11,17,19-20,25-26,35H,4-5,12-16,18H2,1-3H3,(H,31,37)/t25-,26-/m1/s1
• InChIKey: PCYSGEUCFRCGJI-CLJLJLNGSA-N
• XLogP: 3.16
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde?

The IUPAC name of 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde (CID 58980752) is 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde.

What is the SMILES notation for 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde?

The canonical SMILES for 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde is CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C=O)cc3)nc1)CC2.

What is the InChIKey of 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde?

The InChIKey is PCYSGEUCFRCGJI-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H38N4O5/c1-4-5-14-33-27(36)25(26(35)20(2)3)31-28(37)29(33)12-15-32(16-13-29)18-22-8-11-24(30-17-22)38-23-9-6-21(19-34)7-10-23/h6-11,17,19-20,25-26,35H,4-5,12-16,18H2,1-3H3,(H,31,37)/t25-,26-/m1/s1.

What are the key properties of 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde?

4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde has a molecular weight of 522.65 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[(3R)-1-butyl-3-[(1R)-1-hydroxy-2-methylpropyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-2-pyridinyl]oxy]benzaldehyde is sourced from PubChem (CID 58980752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).