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

C21H30BrN3O3 — CID 122185496

IUPAC8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Br)ccc3O)CC2)C1=O
InChIInChI=1S/C21H30BrN3O3/c1-4-24-19(27)21(25(20(24)28)10-7-15(2)3)8-11-23(12-9-21)14-16-13-17(22)5-6-18(16)26/h5-6,13,15,26H,4,7-12,14H2,1-3H3
InChIKeyVQGVZMGMRJBJPC-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.82
Rot. Bonds6

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

8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 122185496) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID122185496
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Name8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Br)ccc3O)CC2)C1=O
InChIInChI=1S/C21H30BrN3O3/c1-4-24-19(27)21(25(20(24)28)10-7-15(2)3)8-11-23(12-9-21)14-16-13-17(22)5-6-18(16)26/h5-6,13,15,26H,4,7-12,14H2,1-3H3
InChIKeyVQGVZMGMRJBJPC-UHFFFAOYSA-N
XLogP3.82
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.82
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 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 122185496) is 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCN1C(=O)N(CCC(C)C)C2(CCN(Cc3cc(Br)ccc3O)CC2)C1=O.
What is the InChIKey of 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is VQGVZMGMRJBJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c1-4-24-19(27)21(25(20(24)28)10-7-15(2)3)8-11-23(12-9-21)14-16-13-17(22)5-6-18(16)26/h5-6,13,15,26H,4,7-12,14H2,1-3H3.
What are the key properties of 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 452.39 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromo-2-hydroxyphenyl)methyl]-3-ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 122185496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).