(3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H24Cl2N4O4 — CID 98228001

About (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98228001) has the molecular formula C24H24Cl2N4O4 and a molecular weight of 503.39 g/mol. Its IUPAC name is (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• PubChem CID: 98228001
• Molecular Formula: C24H24Cl2N4O4
• Molecular Weight: 503.39 g/mol
• Exact Mass: 502.12
• IUPAC Name: (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
• SMILES: O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H24Cl2N4O4/c25-19-7-5-15(13-20(19)26)27-9-11-28(12-10-27)21-8-6-16(14-22(21)30(33)34)29-23(31)17-3-1-2-4-18(17)24(29)32/h5-8,13-14,17-18H,1-4,9-12H2/t17-,18-/m1/s1
• InChIKey: KAUUHJIINJUOGM-QZTJIDSGSA-N
• XLogP: 4.91
• TPSA: 87.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.39
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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 (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The IUPAC name of (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98228001) is (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

What is the SMILES notation for (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The canonical SMILES for (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1[C@@H]2CCCC[C@H]2C(=O)N1c1ccc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)c([N+](=O)[O-])c1.

What is the InChIKey of (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

The InChIKey is KAUUHJIINJUOGM-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H24Cl2N4O4/c25-19-7-5-15(13-20(19)26)27-9-11-28(12-10-27)21-8-6-16(14-22(21)30(33)34)29-23(31)17-3-1-2-4-18(17)24(29)32/h5-8,13-14,17-18H,1-4,9-12H2/t17-,18-/m1/s1.

What are the key properties of (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?

(3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 503.39 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-2-[4-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98228001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).