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

C26H33N3O4 — CID 53197755

IUPACethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)CC(c1cccc(OC)c1O)N2
InChIInChI=1S/C26H33N3O4/c1-5-33-25(31)29-13-11-26(12-14-29)27-21(19-10-9-17(2)18(3)15-19)16-22(28-26)20-7-6-8-23(32-4)24(20)30/h6-10,15,22,28,30H,5,11-14,16H2,1-4H3
InChIKeyRJMUHHCYXBVSQI-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.49
Rot. Bonds4

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

ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 53197755) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID53197755
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Nameethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)CC(c1cccc(OC)c1O)N2
InChIInChI=1S/C26H33N3O4/c1-5-33-25(31)29-13-11-26(12-14-29)27-21(19-10-9-17(2)18(3)15-19)16-22(28-26)20-7-6-8-23(32-4)24(20)30/h6-10,15,22,28,30H,5,11-14,16H2,1-4H3
InChIKeyRJMUHHCYXBVSQI-UHFFFAOYSA-N
XLogP4.49
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 53197755) is ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccc(C)c(C)c1)CC(c1cccc(OC)c1O)N2.
What is the InChIKey of ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is RJMUHHCYXBVSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-5-33-25(31)29-13-11-26(12-14-29)27-21(19-10-9-17(2)18(3)15-19)16-22(28-26)20-7-6-8-23(32-4)24(20)30/h6-10,15,22,28,30H,5,11-14,16H2,1-4H3.
What are the key properties of ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethylphenyl)-2-(2-hydroxy-3-methoxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 53197755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).