1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C23H26ClN3O3 — CID 122185386

IUPAC1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C23H26ClN3O3/c1-2-26-21(29)23(27(22(26)30)15-17-6-4-3-5-7-17)10-12-25(13-11-23)16-18-14-19(24)8-9-20(18)28/h3-9,14,28H,2,10-13,15-16H2,1H3
InChIKeyVAZRSCYGXQMCIL-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.86
Rot. Bonds5

About 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185386) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185386
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O
InChIInChI=1S/C23H26ClN3O3/c1-2-26-21(29)23(27(22(26)30)15-17-6-4-3-5-7-17)10-12-25(13-11-23)16-18-14-19(24)8-9-20(18)28/h3-9,14,28H,2,10-13,15-16H2,1H3
InChIKeyVAZRSCYGXQMCIL-UHFFFAOYSA-N
XLogP3.86
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.86
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 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185386) is 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3cc(Cl)ccc3O)CC2)C1=O.
What is the InChIKey of 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VAZRSCYGXQMCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-2-26-21(29)23(27(22(26)30)15-17-6-4-3-5-7-17)10-12-25(13-11-23)16-18-14-19(24)8-9-20(18)28/h3-9,14,28H,2,10-13,15-16H2,1H3.
What are the key properties of 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 427.93 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-3-ethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).