2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one

C20H32N4O3 — CID 56913907

About 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one

2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one (PubChem CID 56913907) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one.

Molecular Properties

• Compound Name: 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one
• PubChem CID: 56913907
• Molecular Formula: C20H32N4O3
• Molecular Weight: 376.50 g/mol
• Exact Mass: 376.25
• IUPAC Name: 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one
• SMILES: C=CCn1cc(CN2CCOC3(COCCN(C(=O)C(C)(C)C)C3)C2)cn1
• InChI: InChI=1S/C20H32N4O3/c1-5-6-24-13-17(11-21-24)12-22-7-10-27-20(14-22)15-23(8-9-26-16-20)18(25)19(2,3)4/h5,11,13H,1,6-10,12,14-16H2,2-4H3
• InChIKey: PPIIHAVQTFODRZ-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 59.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.50
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one?

The IUPAC name of 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one (CID 56913907) is 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one.

What is the SMILES notation for 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one?

The canonical SMILES for 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one is C=CCn1cc(CN2CCOC3(COCCN(C(=O)C(C)(C)C)C3)C2)cn1.

What is the InChIKey of 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one?

The InChIKey is PPIIHAVQTFODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-5-6-24-13-17(11-21-24)12-22-7-10-27-20(14-22)15-23(8-9-26-16-20)18(25)19(2,3)4/h5,11,13H,1,6-10,12,14-16H2,2-4H3.

What are the key properties of 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one?

2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one has a molecular weight of 376.50 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-1-[4-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-8-yl]propan-1-one is sourced from PubChem (CID 56913907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).