N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C21H28N2O5 — CID 171677067

IUPACN-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)C(O)C(=O)N1CC2(CCCC2NC(=O)C2COc3ccccc3O2)C1
InChIInChI=1S/C21H28N2O5/c1-13(2)18(24)20(26)23-11-21(12-23)9-5-8-17(21)22-19(25)16-10-27-14-6-3-4-7-15(14)28-16/h3-4,6-7,13,16-18,24H,5,8-12H2,1-2H3,(H,22,25)
InChIKeyPJVZJQQJPIBQCH-UHFFFAOYSA-N
MW388.46 g/mol
LogP1.34
Rot. Bonds4

About N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 171677067) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID171677067
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC NameN-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)C(O)C(=O)N1CC2(CCCC2NC(=O)C2COc3ccccc3O2)C1
InChIInChI=1S/C21H28N2O5/c1-13(2)18(24)20(26)23-11-21(12-23)9-5-8-17(21)22-19(25)16-10-27-14-6-3-4-7-15(14)28-16/h3-4,6-7,13,16-18,24H,5,8-12H2,1-2H3,(H,22,25)
InChIKeyPJVZJQQJPIBQCH-UHFFFAOYSA-N
XLogP1.34
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 171677067) is N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)C(O)C(=O)N1CC2(CCCC2NC(=O)C2COc3ccccc3O2)C1.
What is the InChIKey of N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is PJVZJQQJPIBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13(2)18(24)20(26)23-11-21(12-23)9-5-8-17(21)22-19(25)16-10-27-14-6-3-4-7-15(14)28-16/h3-4,6-7,13,16-18,24H,5,8-12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 388.46 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxy-3-methylbutanoyl)-2-azaspiro[3.4]octan-5-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 171677067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).