1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]

C20H25N3O3 — CID 163316940

About 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]

1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine] (PubChem CID 163316940) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine].

Molecular Properties

• Compound Name: 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]
• PubChem CID: 163316940
• Molecular Formula: C20H25N3O3
• Molecular Weight: 355.44 g/mol
• Exact Mass: 355.19
• IUPAC Name: 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]
• SMILES: COc1cc2c(cc1CN1CCCC3(CCc4cn[nH]c43)C1)OCCO2
• InChI: InChI=1S/C20H25N3O3/c1-24-16-10-18-17(25-7-8-26-18)9-15(16)12-23-6-2-4-20(13-23)5-3-14-11-21-22-19(14)20/h9-11H,2-8,12-13H2,1H3,(H,21,22)
• InChIKey: YMDLRXTVEVIRGX-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 59.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.44
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]?

The IUPAC name of 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine] (CID 163316940) is 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine].

What is the SMILES notation for 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]?

The canonical SMILES for 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine] is COc1cc2c(cc1CN1CCCC3(CCc4cn[nH]c43)C1)OCCO2.

What is the InChIKey of 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]?

The InChIKey is YMDLRXTVEVIRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-24-16-10-18-17(25-7-8-26-18)9-15(16)12-23-6-2-4-20(13-23)5-3-14-11-21-22-19(14)20/h9-11H,2-8,12-13H2,1H3,(H,21,22).

What are the key properties of 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine]?

1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine] has a molecular weight of 355.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]spiro[4,5-dihydro-1H-cyclopenta[d]pyrazole-6,3'-piperidine] is sourced from PubChem (CID 163316940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).