1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

C28H30N4O5S — CID 68888373

About 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 68888373) has the molecular formula C28H30N4O5S and a molecular weight of 534.64 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

• Compound Name: 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
• PubChem CID: 68888373
• Molecular Formula: C28H30N4O5S
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.19
• IUPAC Name: 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
• SMILES: CC(C)CC(C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])c1cccc(-c2ccncc2)c1
• InChI: InChI=1S/C28H30N4O5S/c1-19(2)16-23(22-7-5-6-21(17-22)20-9-12-29-13-10-20)28(34)30-15-11-24-27(30)25(33)18-32(24)38(36,37)26-8-3-4-14-31(26)35/h3-10,12-14,17,19,23-24,27H,11,15-16,18H2,1-2H3
• InChIKey: SVBGNFDEDQXSLX-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 114.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The IUPAC name of 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 68888373) is 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

What is the SMILES notation for 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The canonical SMILES for 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is CC(C)CC(C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)c1cccc[n+]1[O-])c1cccc(-c2ccncc2)c1.

What is the InChIKey of 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The InChIKey is SVBGNFDEDQXSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O5S/c1-19(2)16-23(22-7-5-6-21(17-22)20-9-12-29-13-10-20)28(34)30-15-11-24-27(30)25(33)18-32(24)38(36,37)26-8-3-4-14-31(26)35/h3-10,12-14,17,19,23-24,27H,11,15-16,18H2,1-2H3.

What are the key properties of 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 534.64 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-2-(3-pyridin-4-ylphenyl)pentanoyl]-4-(1-oxidopyridin-1-ium-2-yl)sulfonyl-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 68888373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).