1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

C22H25N3O3 — CID 135573046

IUPAC1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccccc1O)N2
InChIInChI=1S/C22H25N3O3/c1-15(26)25-12-10-22(11-13-25)23-18(16-6-2-4-8-20(16)27)14-19(24-22)17-7-3-5-9-21(17)28/h2-9,18,23,27-28H,10-14H2,1H3
InChIKeyFRXNPEBDBHDPJT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.96
Rot. Bonds2

About 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 135573046) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID135573046
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccccc1O)N2
InChIInChI=1S/C22H25N3O3/c1-15(26)25-12-10-22(11-13-25)23-18(16-6-2-4-8-20(16)27)14-19(24-22)17-7-3-5-9-21(17)28/h2-9,18,23,27-28H,10-14H2,1H3
InChIKeyFRXNPEBDBHDPJT-UHFFFAOYSA-N
XLogP2.96
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.96
H-Bond Donors ≤ 53
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 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 135573046) is 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.
What is the SMILES notation for 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is CC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1ccccc1O)N2.
What is the InChIKey of 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is FRXNPEBDBHDPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-15(26)25-12-10-22(11-13-25)23-18(16-6-2-4-8-20(16)27)14-19(24-22)17-7-3-5-9-21(17)28/h2-9,18,23,27-28H,10-14H2,1H3.
What are the key properties of 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone has a molecular weight of 379.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 135573046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).