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

C23H27N3O3 — CID 46246089

IUPACethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)CC(c1ccccc1O)N2
InChIInChI=1S/C23H27N3O3/c1-2-29-22(28)26-14-12-23(13-15-26)24-19(17-8-4-3-5-9-17)16-20(25-23)18-10-6-7-11-21(18)27/h3-11,20,25,27H,2,12-16H2,1H3
InChIKeyQEXNHPIRCXNWEL-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.86
Rot. Bonds3

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

ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (PubChem CID 46246089) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
PubChem CID46246089
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate
SMILESCCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)CC(c1ccccc1O)N2
InChIInChI=1S/C23H27N3O3/c1-2-29-22(28)26-14-12-23(13-15-26)24-19(17-8-4-3-5-9-17)16-20(25-23)18-10-6-7-11-21(18)27/h3-11,20,25,27H,2,12-16H2,1H3
InChIKeyQEXNHPIRCXNWEL-UHFFFAOYSA-N
XLogP3.86
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The IUPAC name of ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate (CID 46246089) is ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate.
What is the SMILES notation for ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The canonical SMILES for ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1)CC(c1ccccc1O)N2.
What is the InChIKey of ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
The InChIKey is QEXNHPIRCXNWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-29-22(28)26-14-12-23(13-15-26)24-19(17-8-4-3-5-9-17)16-20(25-23)18-10-6-7-11-21(18)27/h3-11,20,25,27H,2,12-16H2,1H3.
What are the key properties of ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate?
ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxyphenyl)-4-phenyl-1,5,9-triazaspiro[5.5]undec-4-ene-9-carboxylate is sourced from PubChem (CID 46246089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).