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

C24H28ClN3O3 — CID 3241960

IUPAC2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
SMILESCC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C24H28ClN3O3/c1-15(2)28-9-7-24(8-10-28)26-19(16-3-6-22-23(11-16)31-14-30-22)13-20(27-24)18-12-17(25)4-5-21(18)29/h3-6,11-12,15,20,27,29H,7-10,13-14H2,1-2H3
InChIKeyOWSVNVZVWGZFTP-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.50
Rot. Bonds3

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

2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol (PubChem CID 3241960) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
PubChem CID3241960
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol
SMILESCC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2
InChIInChI=1S/C24H28ClN3O3/c1-15(2)28-9-7-24(8-10-28)26-19(16-3-6-22-23(11-16)31-14-30-22)13-20(27-24)18-12-17(25)4-5-21(18)29/h3-6,11-12,15,20,27,29H,7-10,13-14H2,1-2H3
InChIKeyOWSVNVZVWGZFTP-UHFFFAOYSA-N
XLogP4.50
TPSA66.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.50
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-propan-2-yl-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-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol (CID 3241960) is 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol is CC(C)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)CC(c1cc(Cl)ccc1O)N2.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
The InChIKey is OWSVNVZVWGZFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-15(2)28-9-7-24(8-10-28)26-19(16-3-6-22-23(11-16)31-14-30-22)13-20(27-24)18-12-17(25)4-5-21(18)29/h3-6,11-12,15,20,27,29H,7-10,13-14H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol?
2-[4-(1,3-benzodioxol-5-yl)-9-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol has a molecular weight of 441.96 g/mol, XLogP of 4.50, 3 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-propan-2-yl-1,5,9-triazaspiro[5.5]undec-4-en-2-yl]-4-chlorophenol is sourced from PubChem (CID 3241960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).