3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C29H31N3O3 — CID 26141995

IUPAC3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccccc3O)CC2)N1CCc1ccccc1
InChIInChI=1S/C29H31N3O3/c33-26-14-8-7-13-25(26)22-30-19-16-29(17-20-30)27(34)31(21-24-11-5-2-6-12-24)28(35)32(29)18-15-23-9-3-1-4-10-23/h1-14,33H,15-22H2
InChIKeyUQSVKPLMRTVASA-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.43
Rot. Bonds7

About 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 26141995) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID26141995
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESO=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccccc3O)CC2)N1CCc1ccccc1
InChIInChI=1S/C29H31N3O3/c33-26-14-8-7-13-25(26)22-30-19-16-29(17-20-30)27(34)31(21-24-11-5-2-6-12-24)28(35)32(29)18-15-23-9-3-1-4-10-23/h1-14,33H,15-22H2
InChIKeyUQSVKPLMRTVASA-UHFFFAOYSA-N
XLogP4.43
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 26141995) is 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is O=C1N(Cc2ccccc2)C(=O)C2(CCN(Cc3ccccc3O)CC2)N1CCc1ccccc1.
What is the InChIKey of 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is UQSVKPLMRTVASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c33-26-14-8-7-13-25(26)22-30-19-16-29(17-20-30)27(34)31(21-24-11-5-2-6-12-24)28(35)32(29)18-15-23-9-3-1-4-10-23/h1-14,33H,15-22H2.
What are the key properties of 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 469.59 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 26141995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).