3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

C22H28N4O3 — CID 172669525

About 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172669525) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
• PubChem CID: 172669525
• Molecular Formula: C22H28N4O3
• Molecular Weight: 396.49 g/mol
• Exact Mass: 396.22
• IUPAC Name: 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
• SMILES: Cc1[nH]nc(-c2ccccc2)c1C(=O)N1CCC2(CC1)CC(CN(C)C)OC2=O
• InChI: InChI=1S/C22H28N4O3/c1-15-18(19(24-23-15)16-7-5-4-6-8-16)20(27)26-11-9-22(10-12-26)13-17(14-25(2)3)29-21(22)28/h4-8,17H,9-14H2,1-3H3,(H,23,24)
• InChIKey: IDXJVNLMWRPUSE-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 78.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.49
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The IUPAC name of 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172669525) is 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one.

What is the SMILES notation for 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The canonical SMILES for 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is Cc1[nH]nc(-c2ccccc2)c1C(=O)N1CCC2(CC1)CC(CN(C)C)OC2=O.

What is the InChIKey of 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

The InChIKey is IDXJVNLMWRPUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-15-18(19(24-23-15)16-7-5-4-6-8-16)20(27)26-11-9-22(10-12-26)13-17(14-25(2)3)29-21(22)28/h4-8,17H,9-14H2,1-3H3,(H,23,24).

What are the key properties of 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one?

3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 396.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172669525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).