ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C25H31N3O3 — CID 95113054

IUPACethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1ccccc1O)N2
InChIInChI=1S/C25H31N3O3/c1-4-31-24(30)28-13-11-25(12-14-28)26-21(19-10-9-17(2)18(3)15-19)16-22(27-25)20-7-5-6-8-23(20)29/h5-10,15,22,27,29H,4,11-14,16H2,1-3H3/t22-/m0/s1
InChIKeyFKEYOYRVIWAEMN-QFIPXVFZSA-N
MW421.54 g/mol
LogP4.48
Rot. Bonds3

About ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 95113054) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID95113054
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nameethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1ccccc1O)N2
InChIInChI=1S/C25H31N3O3/c1-4-31-24(30)28-13-11-25(12-14-28)26-21(19-10-9-17(2)18(3)15-19)16-22(27-25)20-7-5-6-8-23(20)29/h5-10,15,22,27,29H,4,11-14,16H2,1-3H3/t22-/m0/s1
InChIKeyFKEYOYRVIWAEMN-QFIPXVFZSA-N
XLogP4.48
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.48
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 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 46246089
ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197755
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
1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 135573046
1-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113146
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-(5-chloro-2-hydroxyphenyl)-2-(4-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 136844077
1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113174
4-chloro-2-[4-(4-ethoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 53197685
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
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 ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 95113054) is ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1ccccc1O)N2.
What is the InChIKey of ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is FKEYOYRVIWAEMN-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-4-31-24(30)28-13-11-25(12-14-28)26-21(19-10-9-17(2)18(3)15-19)16-22(27-25)20-7-5-6-8-23(20)29/h5-10,15,22,27,29H,4,11-14,16H2,1-3H3/t22-/m0/s1.
What are the key properties of ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 95113054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).