1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

C23H24ClN3O4 — CID 53197694

IUPAC1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C23H24ClN3O4/c1-14(28)27-8-6-23(7-9-27)25-18(15-2-5-21-22(10-15)31-13-30-21)12-19(26-23)17-11-16(24)3-4-20(17)29/h2-5,10-11,19,26,29H,6-9,12-13H2,1H3
InChIKeyFXOMMLNJRXQZFT-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.64
Rot. Bonds2

About 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone

1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (PubChem CID 53197694) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
PubChem CID53197694
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Name1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone
SMILESCC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C23H24ClN3O4/c1-14(28)27-8-6-23(7-9-27)25-18(15-2-5-21-22(10-15)31-13-30-21)12-19(26-23)17-11-16(24)3-4-20(17)29/h2-5,10-11,19,26,29H,6-9,12-13H2,1H3
InChIKeyFXOMMLNJRXQZFT-UHFFFAOYSA-N
XLogP3.64
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.64
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 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone (CID 53197694) is 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is CC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
The InChIKey is FXOMMLNJRXQZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-14(28)27-8-6-23(7-9-27)25-18(15-2-5-21-22(10-15)31-13-30-21)12-19(26-23)17-11-16(24)3-4-20(17)29/h2-5,10-11,19,26,29H,6-9,12-13H2,1H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone?
1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone has a molecular weight of 441.92 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzodioxol-5-yl)-2-(5-chloro-2-hydroxyphenyl)-1,5,9-triazaspiro[5.5]undec-4-en-9-yl]ethanone is sourced from PubChem (CID 53197694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).