1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one

C29H30N4O5S — CID 87613415

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

1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (PubChem CID 87613415) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one.

Molecular Properties

• Compound Name: 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
• PubChem CID: 87613415
• Molecular Formula: C29H30N4O5S
• Molecular Weight: 546.65 g/mol
• Exact Mass: 546.19
• IUPAC Name: 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one
• SMILES: CC(C)CC(C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1)c1cccc(-c2ccccn2)c1
• InChI: InChI=1S/C29H30N4O5S/c1-19(2)16-22(20-8-7-9-21(17-20)23-10-3-5-13-30-23)28(35)32-15-12-25-27(32)26(34)18-33(25)39(37,38)29(36)24-11-4-6-14-31-24/h3-11,13-14,17,19,22,25,27H,12,15-16,18H2,1-2H3
• InChIKey: NFLSDZUBPUQENH-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 117.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.65
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The IUPAC name of 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one (CID 87613415) is 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-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-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one?

The canonical SMILES for 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is CC(C)CC(C(=O)N1CCC2C1C(=O)CN2S(=O)(=O)C(=O)c1ccccn1)c1cccc(-c2ccccn2)c1.

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

The InChIKey is NFLSDZUBPUQENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-19(2)16-22(20-8-7-9-21(17-20)23-10-3-5-13-30-23)28(35)32-15-12-25-27(32)26(34)18-33(25)39(37,38)29(36)24-11-4-6-14-31-24/h3-11,13-14,17,19,22,25,27H,12,15-16,18H2,1-2H3.

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

1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one has a molecular weight of 546.65 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-2-(3-pyridin-2-ylphenyl)pentanoyl]-4-(pyridine-2-carbonylsulfonyl)-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-6-one is sourced from PubChem (CID 87613415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).