1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone

C28H31N5O6 — CID 3866389

About 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone

1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone (PubChem CID 3866389) has the molecular formula C28H31N5O6 and a molecular weight of 533.59 g/mol. Its IUPAC name is 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone
• PubChem CID: 3866389
• Molecular Formula: C28H31N5O6
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.23
• IUPAC Name: 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone
• SMILES: COc1ccc(OC)c(C(=O)N2CCC3(CCN(C(=O)Cn4ccc(-c5cccc([N+](=O)[O-])c5)n4)C3)CC2)c1
• InChI: InChI=1S/C28H31N5O6/c1-38-22-6-7-25(39-2)23(17-22)27(35)30-13-9-28(10-14-30)11-15-31(19-28)26(34)18-32-12-8-24(29-32)20-4-3-5-21(16-20)33(36)37/h3-8,12,16-17H,9-11,13-15,18-19H2,1-2H3
• InChIKey: FCGHRXMGNQMCSP-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 120.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone?

The IUPAC name of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone (CID 3866389) is 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone.

What is the SMILES notation for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone?

The canonical SMILES for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone is COc1ccc(OC)c(C(=O)N2CCC3(CCN(C(=O)Cn4ccc(-c5cccc([N+](=O)[O-])c5)n4)C3)CC2)c1.

What is the InChIKey of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone?

The InChIKey is FCGHRXMGNQMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-38-22-6-7-25(39-2)23(17-22)27(35)30-13-9-28(10-14-30)11-15-31(19-28)26(34)18-32-12-8-24(29-32)20-4-3-5-21(16-20)33(36)37/h3-8,12,16-17H,9-11,13-15,18-19H2,1-2H3.

What are the key properties of 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone?

1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone has a molecular weight of 533.59 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2,5-dimethoxybenzoyl)-2,8-diazaspiro[4.5]decan-2-yl]-2-[3-(3-nitrophenyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 3866389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).