2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

C27H28N6O — CID 53259291

About 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one

2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (PubChem CID 53259291) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

Molecular Properties

• Compound Name: 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
• PubChem CID: 53259291
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
• SMILES: O=C1N(Cc2cccc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2
• InChI: InChI=1S/C27H28N6O/c34-26-27(11-16-31(17-12-27)25-19-28-23-8-1-2-9-24(23)30-25)10-4-14-32(26)20-21-6-3-7-22(18-21)33-15-5-13-29-33/h1-3,5-9,13,15,18-19H,4,10-12,14,16-17,20H2
• InChIKey: MFNJDWIRSNXGEX-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 67.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?

The IUPAC name of 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one (CID 53259291) is 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one.

What is the SMILES notation for 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?

The canonical SMILES for 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is O=C1N(Cc2cccc(-n3cccn3)c2)CCCC12CCN(c1cnc3ccccc3n1)CC2.

What is the InChIKey of 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?

The InChIKey is MFNJDWIRSNXGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c34-26-27(11-16-31(17-12-27)25-19-28-23-8-1-2-9-24(23)30-25)10-4-14-32(26)20-21-6-3-7-22(18-21)33-15-5-13-29-33/h1-3,5-9,13,15,18-19H,4,10-12,14,16-17,20H2.

What are the key properties of 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one?

2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one has a molecular weight of 452.56 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-pyrazol-1-ylphenyl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one is sourced from PubChem (CID 53259291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).