2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one

C30H33N5O4 — CID 42663555

About 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one

2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one (PubChem CID 42663555) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
• PubChem CID: 42663555
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
• SMILES: CC(C)CCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
• InChI: InChI=1S/C30H33N5O4/c1-21(2)15-16-34-28(26-5-3-4-6-27(26)30(34)37)31-23-9-7-22(8-10-23)29(36)33-19-17-32(18-20-33)24-11-13-25(14-12-24)35(38)39/h3-14,21,28,31H,15-20H2,1-2H3
• InChIKey: RXZPOCWXNLWKEL-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 99.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
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'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one?

The IUPAC name of 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one (CID 42663555) is 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one.

What is the SMILES notation for 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one?

The canonical SMILES for 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one is CC(C)CCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.

What is the InChIKey of 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one?

The InChIKey is RXZPOCWXNLWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-21(2)15-16-34-28(26-5-3-4-6-27(26)30(34)37)31-23-9-7-22(8-10-23)29(36)33-19-17-32(18-20-33)24-11-13-25(14-12-24)35(38)39/h3-14,21,28,31H,15-20H2,1-2H3.

What are the key properties of 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one?

2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one has a molecular weight of 527.63 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one is sourced from PubChem (CID 42663555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).