2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol

C22H24ClN3O3 — CID 53197691

IUPAC2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
SMILESCN1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C22H24ClN3O3/c1-26-8-6-22(7-9-26)24-17(14-2-5-20-21(10-14)29-13-28-20)12-18(25-22)16-11-15(23)3-4-19(16)27/h2-5,10-11,18,25,27H,6-9,12-13H2,1H3
InChIKeyMKAQNJMVSVATHS-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.72
Rot. Bonds2

About 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol

2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol (PubChem CID 53197691) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
PubChem CID53197691
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
SMILESCN1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C22H24ClN3O3/c1-26-8-6-22(7-9-26)24-17(14-2-5-20-21(10-14)29-13-28-20)12-18(25-22)16-11-15(23)3-4-19(16)27/h2-5,10-11,18,25,27H,6-9,12-13H2,1H3
InChIKeyMKAQNJMVSVATHS-UHFFFAOYSA-N
XLogP3.72
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.72
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 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol (CID 53197691) is 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol is CN1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The InChIKey is MKAQNJMVSVATHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-26-8-6-22(7-9-26)24-17(14-2-5-20-21(10-14)29-13-28-20)12-18(25-22)16-11-15(23)3-4-19(16)27/h2-5,10-11,18,25,27H,6-9,12-13H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol has a molecular weight of 413.91 g/mol, XLogP of 3.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-yl)-9-methyl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol is sourced from PubChem (CID 53197691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).