3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

C17H20BrN3O4 — CID 2552650

IUPAC3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(C=NN2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24)
InChIKeyLMNIRPYQQKCQPE-UHFFFAOYSA-N
MW410.27 g/mol
LogP3.00
Rot. Bonds3

About 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 2552650) has the molecular formula C17H20BrN3O4 and a molecular weight of 410.27 g/mol. Its IUPAC name is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
PubChem CID2552650
Molecular FormulaC17H20BrN3O4
Molecular Weight410.27 g/mol
Exact Mass409.06
IUPAC Name3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
SMILESCOc1cc(C=NN2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O
InChIInChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24)
InChIKeyLMNIRPYQQKCQPE-UHFFFAOYSA-N
XLogP3.00
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.27
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione (CID 2552650) is 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is COc1cc(C=NN2C(=O)NC3(CCC(C)CC3)C2=O)cc(Br)c1O.
What is the InChIKey of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
The InChIKey is LMNIRPYQQKCQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O4/c1-10-3-5-17(6-4-10)15(23)21(16(24)20-17)19-9-11-7-12(18)14(22)13(8-11)25-2/h7-10,22H,3-6H2,1-2H3,(H,20,24).
What are the key properties of 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione?
3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 410.27 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 2552650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).