1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

C22H24ClN3O2 — CID 53197676

IUPAC1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccccc1)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C22H24ClN3O2/c1-15(27)26-11-9-22(10-12-26)24-19(16-5-3-2-4-6-16)14-20(25-22)18-13-17(23)7-8-21(18)28/h2-8,13,20,25,28H,9-12,14H2,1H3
InChIKeyUIQJWTUJGGLAJE-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.91
Rot. Bonds2

About 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 53197676) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID53197676
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccccc1)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C22H24ClN3O2/c1-15(27)26-11-9-22(10-12-26)24-19(16-5-3-2-4-6-16)14-20(25-22)18-13-17(23)7-8-21(18)28/h2-8,13,20,25,28H,9-12,14H2,1H3
InChIKeyUIQJWTUJGGLAJE-UHFFFAOYSA-N
XLogP3.91
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 53197676) is 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.
What is the SMILES notation for 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is CC(=O)N1CCC2(CC1)N=C(c1ccccc1)CC(c1cc(Cl)ccc1O)N2.
What is the InChIKey of 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is UIQJWTUJGGLAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-15(27)26-11-9-22(10-12-26)24-19(16-5-3-2-4-6-16)14-20(25-22)18-13-17(23)7-8-21(18)28/h2-8,13,20,25,28H,9-12,14H2,1H3.
What are the key properties of 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone has a molecular weight of 397.91 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 53197676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).