4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

C27H33N5O5 — CID 68889344

About 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide

4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (PubChem CID 68889344) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
• PubChem CID: 68889344
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1cccc[n+]1[O-]
• InChI: InChI=1S/C27H33N5O5/c1-17(2)15-20(28-25(34)18-8-10-19(11-9-18)29(3)4)26(35)30-14-12-21-24(30)23(33)16-31(21)27(36)22-7-5-6-13-32(22)37/h5-11,13,17,20-21,24H,12,14-16H2,1-4H3,(H,28,34)
• InChIKey: CFYKNZRVRFJPHN-UHFFFAOYSA-N
• XLogP: 1.23
• TPSA: 116.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	1
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 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide (CID 68889344) is 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1cccc[n+]1[O-].

What is the InChIKey of 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

The InChIKey is CFYKNZRVRFJPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c1-17(2)15-20(28-25(34)18-8-10-19(11-9-18)29(3)4)26(35)30-14-12-21-24(30)23(33)16-31(21)27(36)22-7-5-6-13-32(22)37/h5-11,13,17,20-21,24H,12,14-16H2,1-4H3,(H,28,34).

What are the key properties of 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide?

4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide has a molecular weight of 507.59 g/mol, XLogP of 1.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[4-methyl-1-[4-(1-oxidopyridin-1-ium-2-carbonyl)-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 68889344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).