2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone

C31H39N3O5 — CID 149401610

About 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone

2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone (PubChem CID 149401610) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone
• PubChem CID: 149401610
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone
• SMILES: Cc1c(C(=O)Cc2ccc(C3CCC4(CC3)OCCO4)nc2)cnn1-c1ccc(OCCOC(C)(C)C)cc1
• InChI: InChI=1S/C31H39N3O5/c1-22-27(21-33-34(22)25-6-8-26(9-7-25)36-15-16-37-30(2,3)4)29(35)19-23-5-10-28(32-20-23)24-11-13-31(14-12-24)38-17-18-39-31/h5-10,20-21,24H,11-19H2,1-4H3
• InChIKey: YPMRLOXXAHMWJJ-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 84.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone?

The IUPAC name of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone (CID 149401610) is 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone.

What is the SMILES notation for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone?

The canonical SMILES for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone is Cc1c(C(=O)Cc2ccc(C3CCC4(CC3)OCCO4)nc2)cnn1-c1ccc(OCCOC(C)(C)C)cc1.

What is the InChIKey of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone?

The InChIKey is YPMRLOXXAHMWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-22-27(21-33-34(22)25-6-8-26(9-7-25)36-15-16-37-30(2,3)4)29(35)19-23-5-10-28(32-20-23)24-11-13-31(14-12-24)38-17-18-39-31/h5-10,20-21,24H,11-19H2,1-4H3.

What are the key properties of 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone?

2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone has a molecular weight of 533.67 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,4-dioxaspiro[4.5]decan-8-yl)-3-pyridinyl]-1-[5-methyl-1-[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 149401610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).