1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

C23H26ClN3O3 — CID 95113174

IUPAC1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O
InChIInChI=1S/C23H26ClN3O3/c1-15(28)27-12-10-23(11-13-27)25-19(16-6-8-17(24)9-7-16)14-20(26-23)18-4-3-5-21(30-2)22(18)29/h3-9,20,26,29H,10-14H2,1-2H3/t20-/m0/s1
InChIKeyAQYQGGDNGMUQAQ-FQEVSTJZSA-N
MW427.93 g/mol
LogP3.92
Rot. Bonds3

About 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 95113174) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID95113174
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCOc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O
InChIInChI=1S/C23H26ClN3O3/c1-15(28)27-12-10-23(11-13-27)25-19(16-6-8-17(24)9-7-16)14-20(26-23)18-4-3-5-21(30-2)22(18)29/h3-9,20,26,29H,10-14H2,1-2H3/t20-/m0/s1
InChIKeyAQYQGGDNGMUQAQ-FQEVSTJZSA-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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Related Compounds

ethyl 4-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197732
ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113207
ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197755
2-methoxy-6-[(2S)-4-phenyl-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 96563819
1-[2-(5-chloro-2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 53197676
2-[(2R)-4-(3,4-dimethoxyphenyl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-methoxyphenol
CID 95113199
2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113256
2-ethoxy-6-[(2R)-9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113233
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
1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 135573046
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 95113174) is 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NC3(CCN(C(C)=O)CC3)N2)c1O.
What is the InChIKey of 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is AQYQGGDNGMUQAQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-15(28)27-12-10-23(11-13-27)25-19(16-6-8-17(24)9-7-16)14-20(26-23)18-4-3-5-21(30-2)22(18)29/h3-9,20,26,29H,10-14H2,1-2H3/t20-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-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-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 95113174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).