methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate

C30H32N4O6 — CID 58041779

About methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate

methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate (PubChem CID 58041779) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate
• PubChem CID: 58041779
• Molecular Formula: C30H32N4O6
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.23
• IUPAC Name: methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate
• SMILES: CCN1CCC(C(=O)OC)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1
• InChI: InChI=1S/C30H32N4O6/c1-4-33-15-13-29(14-16-33,27(37)40-3)22-8-5-20(6-9-22)11-12-30(26(36)31-28(38)32-30)19-34-18-21-7-10-23(39-2)17-24(21)25(34)35/h5-10,17H,4,13-16,18-19H2,1-3H3,(H2,31,32,36,38)/t30-/m1/s1
• InChIKey: RSQDMFYFNPIIIT-SSEXGKCCSA-N
• XLogP: 1.81
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate (CID 58041779) is methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate is CCN1CCC(C(=O)OC)(c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1.

What is the InChIKey of methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate?

The InChIKey is RSQDMFYFNPIIIT-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-4-33-15-13-29(14-16-33,27(37)40-3)22-8-5-20(6-9-22)11-12-30(26(36)31-28(38)32-30)19-34-18-21-7-10-23(39-2)17-24(21)25(34)35/h5-10,17H,4,13-16,18-19H2,1-3H3,(H2,31,32,36,38)/t30-/m1/s1.

What are the key properties of methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate?

methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate has a molecular weight of 544.61 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-ethyl-4-[4-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 58041779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).