2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

C24H31N3O3 — CID 95113256

IUPAC2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=NC3(CCN(C)CC3)N2)c1O
InChIInChI=1S/C24H31N3O3/c1-4-30-22-7-5-6-19(23(22)28)21-16-20(17-8-10-18(29-3)11-9-17)25-24(26-21)12-14-27(2)15-13-24/h5-11,21,26,28H,4,12-16H2,1-3H3/t21-/m0/s1
InChIKeyOBXFFIARFRKNQD-NRFANRHFSA-N
MW409.53 g/mol
LogP3.75
Rot. Bonds5

About 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol

2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (PubChem CID 95113256) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.

Molecular Properties

Compound Name2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
PubChem CID95113256
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
SMILESCCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=NC3(CCN(C)CC3)N2)c1O
InChIInChI=1S/C24H31N3O3/c1-4-30-22-7-5-6-19(23(22)28)21-16-20(17-8-10-18(29-3)11-9-17)25-24(26-21)12-14-27(2)15-13-24/h5-11,21,26,28H,4,12-16H2,1-3H3/t21-/m0/s1
InChIKeyOBXFFIARFRKNQD-NRFANRHFSA-N
XLogP3.75
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[(2S)-4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113264
2-ethoxy-6-[(2R)-9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113233
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
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-(4-fluorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197732
2-methoxy-6-[(2S)-4-phenyl-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 96563819
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197685
ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197755
1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113174
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-[2-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]phenol
CID 20970403
2-[(2R,6R)-2-(2,4-dichlorophenyl)-4-(4-methoxyphenyl)-1,2,5,6-tetrahydropyrimidin-6-yl]-6-ethoxyphenol
CID 92698153

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The IUPAC name of 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol (CID 95113256) is 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol.
What is the SMILES notation for 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The canonical SMILES for 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=NC3(CCN(C)CC3)N2)c1O.
What is the InChIKey of 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
The InChIKey is OBXFFIARFRKNQD-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-4-30-22-7-5-6-19(23(22)28)21-16-20(17-8-10-18(29-3)11-9-17)25-24(26-21)12-14-27(2)15-13-24/h5-11,21,26,28H,4,12-16H2,1-3H3/t21-/m0/s1.
What are the key properties of 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol?
2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol has a molecular weight of 409.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol is sourced from PubChem (CID 95113256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).