3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine

C20H25N3O2S — CID 74547264

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
SMILESCc1ccsc1CN1CCC2NNC(C3COc4ccccc4O3)C2C1
InChIInChI=1S/C20H25N3O2S/c1-13-7-9-26-19(13)11-23-8-6-15-14(10-23)20(22-21-15)18-12-24-16-4-2-3-5-17(16)25-18/h2-5,7,9,14-15,18,20-22H,6,8,10-12H2,1H3
InChIKeyWUCKTNMCJOZRCX-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.56
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine

3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine (PubChem CID 74547264) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
PubChem CID74547264
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine
SMILESCc1ccsc1CN1CCC2NNC(C3COc4ccccc4O3)C2C1
InChIInChI=1S/C20H25N3O2S/c1-13-7-9-26-19(13)11-23-8-6-15-14(10-23)20(22-21-15)18-12-24-16-4-2-3-5-17(16)25-18/h2-5,7,9,14-15,18,20-22H,6,8,10-12H2,1H3
InChIKeyWUCKTNMCJOZRCX-UHFFFAOYSA-N
XLogP2.56
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine (CID 74547264) is 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine is Cc1ccsc1CN1CCC2NNC(C3COc4ccccc4O3)C2C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
The InChIKey is WUCKTNMCJOZRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-13-7-9-26-19(13)11-23-8-6-15-14(10-23)20(22-21-15)18-12-24-16-4-2-3-5-17(16)25-18/h2-5,7,9,14-15,18,20-22H,6,8,10-12H2,1H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine?
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine has a molecular weight of 371.51 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[(3-methylthiophen-2-yl)methyl]-1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine is sourced from PubChem (CID 74547264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).