ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

C26H33N3O5 — CID 95113207

IUPACethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1cccc(OC)c1O)N2
InChIInChI=1S/C26H33N3O5/c1-4-33-19-11-9-18(10-12-19)21-17-22(20-7-6-8-23(32-3)24(20)30)28-26(27-21)13-15-29(16-14-26)25(31)34-5-2/h6-12,22,28,30H,4-5,13-17H2,1-3H3/t22-/m1/s1
InChIKeyGDONARAWVVIXRR-JOCHJYFZSA-N
MW467.57 g/mol
LogP4.27
Rot. Bonds6

About ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate

ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 95113207) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID95113207
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1cccc(OC)c1O)N2
InChIInChI=1S/C26H33N3O5/c1-4-33-19-11-9-18(10-12-19)21-17-22(20-7-6-8-23(32-3)24(20)30)28-26(27-21)13-15-29(16-14-26)25(31)34-5-2/h6-12,22,28,30H,4-5,13-17H2,1-3H3/t22-/m1/s1
InChIKeyGDONARAWVVIXRR-JOCHJYFZSA-N
XLogP4.27
TPSA92.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 53197755
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-[(2S)-4-(4-methoxyphenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113256
1-[(2S)-4-(4-chlorophenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113174
ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 46246089
2-ethoxy-6-[(2R)-9-methyl-4-(4-methylphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]phenol
CID 95113233
ethyl (2S)-4-(3,4-dimethylphenyl)-2-(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
CID 95113054
2-[(2S)-4-(4-bromophenyl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-6-ethoxyphenol
CID 95113254
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-[(2S)-2-(5-bromo-2-hydroxyphenyl)-4-(4-ethoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
CID 95113146
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 95113207) is ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(OCC)cc1)C[C@H](c1cccc(OC)c1O)N2.
What is the InChIKey of ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is GDONARAWVVIXRR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-4-33-19-11-9-18(10-12-19)21-17-22(20-7-6-8-23(32-3)24(20)30)28-26(27-21)13-15-29(16-14-26)25(31)34-5-2/h6-12,22,28,30H,4-5,13-17H2,1-3H3/t22-/m1/s1.
What are the key properties of ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-(4-ethoxyphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 95113207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).