N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide

C34H30N4O6 — CID 146438123

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide (PubChem CID 146438123) has the molecular formula C34H30N4O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide
• PubChem CID: 146438123
• Molecular Formula: C34H30N4O6
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.22
• IUPAC Name: N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide
• SMILES: Cc1cc(C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O
• InChI: InChI=1S/C34H30N4O6/c1-19-14-21(10-11-26(19)35-17-24-29(39)15-22(16-30(24)40)20-6-3-2-4-7-20)32(42)36-27-9-5-8-23-25(27)18-38(34(23)44)28-12-13-31(41)37-33(28)43/h2-11,14,17,22,28,39H,12-13,15-16,18H2,1H3,(H,36,42)(H,37,41,43)/b35-17+
• InChIKey: OLHHWPBXIVWTOV-XJECJHNESA-N
• XLogP: 4.67
• TPSA: 145.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide?

The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide (CID 146438123) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide.

What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide?

The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide is Cc1cc(C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)ccc1/N=C/C1=C(O)CC(c2ccccc2)CC1=O.

What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide?

The InChIKey is OLHHWPBXIVWTOV-XJECJHNESA-N. The full InChI is InChI=1S/C34H30N4O6/c1-19-14-21(10-11-26(19)35-17-24-29(39)15-22(16-30(24)40)20-6-3-2-4-7-20)32(42)36-27-9-5-8-23-25(27)18-38(34(23)44)28-12-13-31(41)37-33(28)43/h2-11,14,17,22,28,39H,12-13,15-16,18H2,1H3,(H,36,42)(H,37,41,43)/b35-17+.

What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide?

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide has a molecular weight of 590.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-[(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 146438123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).