1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid

C23H30N4O4 — CID 171708053

About 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid

1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid (PubChem CID 171708053) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid.

Molecular Properties

• Compound Name: 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
• PubChem CID: 171708053
• Molecular Formula: C23H30N4O4
• Molecular Weight: 426.52 g/mol
• Exact Mass: 426.23
• IUPAC Name: 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid
• SMILES: Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2CN1C(=O)CN(C)C.O=CO
• InChI: InChI=1S/C22H28N4O2.CH2O2/c1-15-7-4-5-8-17(15)21-18-13-25(22(28)19-9-6-10-23-19)11-16(18)12-26(21)20(27)14-24(2)3;2-1-3/h4-10,16,18,21,23H,11-14H2,1-3H3;1H,(H,2,3)/t16-,18-,21+;/m1./s1
• InChIKey: QXOZHIVPZAFZBQ-OTAQOGQISA-N
• XLogP: 1.86
• TPSA: 96.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.52
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid?

The IUPAC name of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid (CID 171708053) is 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid.

What is the SMILES notation for 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid?

The canonical SMILES for 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)c3ccc[nH]3)C[C@@H]2CN1C(=O)CN(C)C.O=CO.

What is the InChIKey of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid?

The InChIKey is QXOZHIVPZAFZBQ-OTAQOGQISA-N. The full InChI is InChI=1S/C22H28N4O2.CH2O2/c1-15-7-4-5-8-17(15)21-18-13-25(22(28)19-9-6-10-23-19)11-16(18)12-26(21)20(27)14-24(2)3;2-1-3/h4-10,16,18,21,23H,11-14H2,1-3H3;1H,(H,2,3)/t16-,18-,21+;/m1./s1.

What are the key properties of 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid?

1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid has a molecular weight of 426.52 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3aS,4R,6aR)-4-(2-methylphenyl)-2-(1H-pyrrole-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(dimethylamino)ethanone;formic acid is sourced from PubChem (CID 171708053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).