(3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

C26H34N4O5 — CID 136778228

About (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione

(3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (PubChem CID 136778228) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
• PubChem CID: 136778228
• Molecular Formula: C26H34N4O5
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.25
• IUPAC Name: (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione
• SMILES: COc1cccc(N2C(=O)C[C@@H](N3CCN(CC/N=C/C4=C(O)CC(C)(C)CC4=O)CC3)C2=O)c1
• InChI: InChI=1S/C26H34N4O5/c1-26(2)15-22(31)20(23(32)16-26)17-27-7-8-28-9-11-29(12-10-28)21-14-24(33)30(25(21)34)18-5-4-6-19(13-18)35-3/h4-6,13,17,21,31H,7-12,14-16H2,1-3H3/b27-17+/t21-/m1/s1
• InChIKey: LGAFNXIGCCQORC-ADIMLFFHSA-N
• XLogP: 2.22
• TPSA: 102.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione (CID 136778228) is (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is COc1cccc(N2C(=O)C[C@@H](N3CCN(CC/N=C/C4=C(O)CC(C)(C)CC4=O)CC3)C2=O)c1.

What is the InChIKey of (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?

The InChIKey is LGAFNXIGCCQORC-ADIMLFFHSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-26(2)15-22(31)20(23(32)16-26)17-27-7-8-28-9-11-29(12-10-28)21-14-24(33)30(25(21)34)18-5-4-6-19(13-18)35-3/h4-6,13,17,21,31H,7-12,14-16H2,1-3H3/b27-17+/t21-/m1/s1.

What are the key properties of (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione?

(3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione has a molecular weight of 482.58 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[4-[2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]ethyl]piperazin-1-yl]-1-(3-methoxyphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 136778228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).