2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H22N4O6 — CID 3372370

About 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3372370) has the molecular formula C23H22N4O6 and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• PubChem CID: 3372370
• Molecular Formula: C23H22N4O6
• Molecular Weight: 450.45 g/mol
• Exact Mass: 450.15
• IUPAC Name: 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
• SMILES: O=C(c1ccco1)N1CCN(c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2[N+](=O)[O-])CC1
• InChI: InChI=1S/C23H22N4O6/c28-21-16-4-1-2-5-17(16)22(29)26(21)15-7-8-18(19(14-15)27(31)32)24-9-11-25(12-10-24)23(30)20-6-3-13-33-20/h1-3,6-8,13-14,16-17H,4-5,9-12H2
• InChIKey: FIGMEAJXAVHACO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 117.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The IUPAC name of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3372370) is 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

What is the SMILES notation for 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The canonical SMILES for 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(c1ccco1)N1CCN(c2ccc(N3C(=O)C4CC=CCC4C3=O)cc2[N+](=O)[O-])CC1.

What is the InChIKey of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

The InChIKey is FIGMEAJXAVHACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O6/c28-21-16-4-1-2-5-17(16)22(29)26(21)15-7-8-18(19(14-15)27(31)32)24-9-11-25(12-10-24)23(30)20-6-3-13-33-20/h1-3,6-8,13-14,16-17H,4-5,9-12H2.

What are the key properties of 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?

2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 450.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3372370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).