2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione

C24H34N4O7S — CID 68890162

About 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione

2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione (PubChem CID 68890162) has the molecular formula C24H34N4O7S and a molecular weight of 522.62 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
• PubChem CID: 68890162
• Molecular Formula: C24H34N4O7S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.21
• IUPAC Name: 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione
• SMILES: CC(C)(C)CC(CC(=O)N1CCOCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1
• InChI: InChI=1S/C24H34N4O7S/c1-24(2,3)14-17(13-21(30)25-9-11-35-12-10-25)23(31)27-8-6-19-22(27)20(29)16-28(19)36(33,34)18-5-4-7-26(32)15-18/h4-5,7,15,17,19,22H,6,8-14,16H2,1-3H3
• InChIKey: QZRYBZCRSNPENY-UHFFFAOYSA-N
• XLogP: 0.16
• TPSA: 131.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The IUPAC name of 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione (CID 68890162) is 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione.

What is the SMILES notation for 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The canonical SMILES for 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione is CC(C)(C)CC(CC(=O)N1CCOCC1)C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1ccc[n+]([O-])c1.

What is the InChIKey of 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

The InChIKey is QZRYBZCRSNPENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O7S/c1-24(2,3)14-17(13-21(30)25-9-11-35-12-10-25)23(31)27-8-6-19-22(27)20(29)16-28(19)36(33,34)18-5-4-7-26(32)15-18/h4-5,7,15,17,19,22H,6,8-14,16H2,1-3H3.

What are the key properties of 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione?

2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione has a molecular weight of 522.62 g/mol, XLogP of 0.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-dimethylpropyl)-4-morpholin-4-yl-1-[4-(1-oxidopyridin-1-ium-3-yl)sulfonyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]butane-1,4-dione is sourced from PubChem (CID 68890162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).