N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C28H30N4O5 — CID 171654870

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

N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 171654870) has the molecular formula C28H30N4O5 and a molecular weight of 502.57 g/mol. Its IUPAC name is N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• PubChem CID: 171654870
• Molecular Formula: C28H30N4O5
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.22
• IUPAC Name: N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
• SMILES: Cc1ccc(OC2CCCC23CN(C(=O)Cn2cc(NC(=O)C4COc5ccccc5O4)cn2)C3)cc1
• InChI: InChI=1S/C28H30N4O5/c1-19-8-10-21(11-9-19)36-25-7-4-12-28(25)17-31(18-28)26(33)15-32-14-20(13-29-32)30-27(34)24-16-35-22-5-2-3-6-23(22)37-24/h2-3,5-6,8-11,13-14,24-25H,4,7,12,15-18H2,1H3,(H,30,34)
• InChIKey: HGQXXUYNJVGAMV-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 94.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The IUPAC name of N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 171654870) is N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

What is the SMILES notation for N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The canonical SMILES for N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(OC2CCCC23CN(C(=O)Cn2cc(NC(=O)C4COc5ccccc5O4)cn2)C3)cc1.

What is the InChIKey of N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

The InChIKey is HGQXXUYNJVGAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5/c1-19-8-10-21(11-9-19)36-25-7-4-12-28(25)17-31(18-28)26(33)15-32-14-20(13-29-32)30-27(34)24-16-35-22-5-2-3-6-23(22)37-24/h2-3,5-6,8-11,13-14,24-25H,4,7,12,15-18H2,1H3,(H,30,34).

What are the key properties of N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?

N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 502.57 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[5-(4-methylphenoxy)-2-azaspiro[3.4]octan-2-yl]-2-oxoethyl]pyrazol-4-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 171654870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).