1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

C24H28BrN3O3 — CID 95113146

IUPAC1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C24H28BrN3O3/c1-3-31-19-7-4-17(5-8-19)21-15-22(20-14-18(25)6-9-23(20)30)27-24(26-21)10-12-28(13-11-24)16(2)29/h4-9,14,22,27,30H,3,10-13,15H2,1-2H3/t22-/m0/s1
InChIKeyPMYWDMCWKFLZCR-QFIPXVFZSA-N
MW486.41 g/mol
LogP4.42
Rot. Bonds4

About 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 95113146) has the molecular formula C24H28BrN3O3 and a molecular weight of 486.41 g/mol. Its IUPAC name is 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID95113146
Molecular FormulaC24H28BrN3O3
Molecular Weight486.41 g/mol
Exact Mass485.13
IUPAC Name1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1
InChIInChI=1S/C24H28BrN3O3/c1-3-31-19-7-4-17(5-8-19)21-15-22(20-14-18(25)6-9-23(20)30)27-24(26-21)10-12-28(13-11-24)16(2)29/h4-9,14,22,27,30H,3,10-13,15H2,1-2H3/t22-/m0/s1
InChIKeyPMYWDMCWKFLZCR-QFIPXVFZSA-N
XLogP4.42
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.41
LogP ≤ 54.42
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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Related Compounds

4-bromo-2-[(2S)-4-(4-methoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113136
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197685
4-bromo-2-[(2S)-4-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113140
1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 53197676
ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113207
ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 46246089
2-ethoxy-6-[(2S)-4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113264
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113054
1-[(2R)-4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113107
1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 53197694
4-bromo-2-[4-(4-ethoxyphenyl)-2-propan-2-yl-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970198

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 95113146) is 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3O)C2)cc1.
What is the InChIKey of 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is PMYWDMCWKFLZCR-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28BrN3O3/c1-3-31-19-7-4-17(5-8-19)21-15-22(20-14-18(25)6-9-23(20)30)27-24(26-21)10-12-28(13-11-24)16(2)29/h4-9,14,22,27,30H,3,10-13,15H2,1-2H3/t22-/m0/s1.
What are the key properties of 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone has a molecular weight of 486.41 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 95113146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).