3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H35N3O3 — CID 122185498

IUPAC3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(-c4ccccc4)ccc3O)CC2)C1=O
InChIInChI=1S/C27H35N3O3/c1-4-29-25(32)27(30(26(29)33)15-12-20(2)3)13-16-28(17-14-27)19-23-18-22(10-11-24(23)31)21-8-6-5-7-9-21/h5-11,18,20,31H,4,12-17,19H2,1-3H3
InChIKeyBAYNIJVSJTUVDH-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.72
Rot. Bonds7

About 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185498) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185498
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(-c4ccccc4)ccc3O)CC2)C1=O
InChIInChI=1S/C27H35N3O3/c1-4-29-25(32)27(30(26(29)33)15-12-20(2)3)13-16-28(17-14-27)19-23-18-22(10-11-24(23)31)21-8-6-5-7-9-21/h5-11,18,20,31H,4,12-17,19H2,1-3H3
InChIKeyBAYNIJVSJTUVDH-UHFFFAOYSA-N
XLogP4.72
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.72
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-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185498) is 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(-c4ccccc4)ccc3O)CC2)C1=O.
What is the InChIKey of 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is BAYNIJVSJTUVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-4-29-25(32)27(30(26(29)33)15-12-20(2)3)13-16-28(17-14-27)19-23-18-22(10-11-24(23)31)21-8-6-5-7-9-21/h5-11,18,20,31H,4,12-17,19H2,1-3H3.
What are the key properties of 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 449.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-[(2-hydroxy-5-phenylphenyl)methyl]-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).