3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

C20H29N3O4 — CID 4813100

About 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione

3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (PubChem CID 4813100) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

Molecular Properties

• Compound Name: 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• PubChem CID: 4813100
• Molecular Formula: C20H29N3O4
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.22
• IUPAC Name: 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
• SMILES: COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C
• InChI: InChI=1S/C20H29N3O4/c1-13-10-16(15(3)23(13)14(2)12-27-4)17(24)11-22-18(25)20(21-19(22)26)8-6-5-7-9-20/h10,14H,5-9,11-12H2,1-4H3,(H,21,26)
• InChIKey: PWOKRLZYRGJHEM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 80.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The IUPAC name of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione (CID 4813100) is 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione.

What is the SMILES notation for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The canonical SMILES for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is COCC(C)n1c(C)cc(C(=O)CN2C(=O)NC3(CCCCC3)C2=O)c1C.

What is the InChIKey of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

The InChIKey is PWOKRLZYRGJHEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13-10-16(15(3)23(13)14(2)12-27-4)17(24)11-22-18(25)20(21-19(22)26)8-6-5-7-9-20/h10,14H,5-9,11-12H2,1-4H3,(H,21,26).

What are the key properties of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione?

3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione has a molecular weight of 375.47 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 4813100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).