6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione

C20H25N3O4 — CID 178066215

IUPAC6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione
SMILESCC12CN3CC(C)(CN(C1)C(=O)CN(c1ccc4c(c1)OCO4)CC3=O)C2
InChIInChI=1S/C20H25N3O4/c1-19-8-20(2)11-22(9-19)17(24)6-21(7-18(25)23(10-19)12-20)14-3-4-15-16(5-14)27-13-26-15/h3-5H,6-13H2,1-2H3
InChIKeyBRUGWDHKXSQCOB-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.32
Rot. Bonds1

About 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione

6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione (PubChem CID 178066215) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione
PubChem CID178066215
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione
SMILESCC12CN3CC(C)(CN(C1)C(=O)CN(c1ccc4c(c1)OCO4)CC3=O)C2
InChIInChI=1S/C20H25N3O4/c1-19-8-20(2)11-22(9-19)17(24)6-21(7-18(25)23(10-19)12-20)14-3-4-15-16(5-14)27-13-26-15/h3-5H,6-13H2,1-2H3
InChIKeyBRUGWDHKXSQCOB-UHFFFAOYSA-N
XLogP1.32
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione (CID 178066215) is 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione is CC12CN3CC(C)(CN(C1)C(=O)CN(c1ccc4c(c1)OCO4)CC3=O)C2.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione?
The InChIKey is BRUGWDHKXSQCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-19-8-20(2)11-22(9-19)17(24)6-21(7-18(25)23(10-19)12-20)14-3-4-15-16(5-14)27-13-26-15/h3-5H,6-13H2,1-2H3.
What are the key properties of 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione?
6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione has a molecular weight of 371.44 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione is sourced from PubChem (CID 178066215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).