8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C31H36N4O4 — CID 6698070

About 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 6698070) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

• Compound Name: 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• PubChem CID: 6698070
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• SMILES: Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C31H36N4O4/c32-25-6-4-5-24(17-25)29-38-27(18-28(39-29)23-11-9-22(20-36)10-12-23)19-34-15-13-31(14-16-34)30(37)33-21-35(31)26-7-2-1-3-8-26/h1-12,17,27-29,36H,13-16,18-21,32H2,(H,33,37)/t27-,28+,29+/m0/s1
• InChIKey: JWWZQLVEWYXWDV-ZGIBFIJWSA-N
• XLogP: 3.73
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The IUPAC name of 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 6698070) is 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

What is the SMILES notation for 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The canonical SMILES for 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is Nc1cccc([C@@H]2O[C@H](CN3CCC4(CC3)C(=O)NCN4c3ccccc3)C[C@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

The InChIKey is JWWZQLVEWYXWDV-ZGIBFIJWSA-N. The full InChI is InChI=1S/C31H36N4O4/c32-25-6-4-5-24(17-25)29-38-27(18-28(39-29)23-11-9-22(20-36)10-12-23)19-34-15-13-31(14-16-34)30(37)33-21-35(31)26-7-2-1-3-8-26/h1-12,17,27-29,36H,13-16,18-21,32H2,(H,33,37)/t27-,28+,29+/m0/s1.

What are the key properties of 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?

8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 528.65 g/mol, XLogP of 3.73, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(2S,4S,6R)-2-(3-aminophenyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-4-yl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 6698070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).