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

C23H26ClN3O3 — CID 46246167

IUPAC1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H26ClN3O3/c1-15(28)27-11-9-23(10-12-27)25-20(16-3-6-18(30-2)7-4-16)14-21(26-23)19-13-17(24)5-8-22(19)29/h3-8,13,21,26,29H,9-12,14H2,1-2H3
InChIKeyFMVJIJASQCLSJR-UHFFFAOYSA-N
MW427.93 g/mol
LogP3.92
Rot. Bonds3

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

1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 46246167) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID46246167
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)NC(c3cc(Cl)ccc3O)C2)cc1
InChIInChI=1S/C23H26ClN3O3/c1-15(28)27-11-9-23(10-12-27)25-20(16-3-6-18(30-2)7-4-16)14-21(26-23)19-13-17(24)5-8-22(19)29/h3-8,13,21,26,29H,9-12,14H2,1-2H3
InChIKeyFMVJIJASQCLSJR-UHFFFAOYSA-N
XLogP3.92
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 46246167) is 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-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-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is COc1ccc(C2=NC3(CCN(C(C)=O)CC3)NC(c3cc(Cl)ccc3O)C2)cc1.
What is the InChIKey of 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is FMVJIJASQCLSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-15(28)27-11-9-23(10-12-27)25-20(16-3-6-18(30-2)7-4-16)14-21(26-23)19-13-17(24)5-8-22(19)29/h3-8,13,21,26,29H,9-12,14H2,1-2H3.
What are the key properties of 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone has a molecular weight of 427.93 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-hydroxyphenyl)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 46246167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).