tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate

C31H34N6O8 — CID 58042209

About tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate (PubChem CID 58042209) has the molecular formula C31H34N6O8 and a molecular weight of 618.65 g/mol. Its IUPAC name is tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate
• PubChem CID: 58042209
• Molecular Formula: C31H34N6O8
• Molecular Weight: 618.65 g/mol
• Exact Mass: 618.24
• IUPAC Name: tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC)NC(=O)NC1=O)C2
• InChI: InChI=1S/C31H34N6O8/c1-30(2,3)45-29(42)36-14-12-35(13-15-36)26(39)23-8-9-24(44-5)22(32-23)10-11-31(27(40)33-28(41)34-31)18-37-17-19-6-7-20(43-4)16-21(19)25(37)38/h6-9,16H,12-15,17-18H2,1-5H3,(H2,33,34,40,41)/t31-/m1/s1
• InChIKey: RKRIFWHIGUVAOV-WJOKGBTCSA-N
• XLogP: 1.38
• TPSA: 159.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.65
LogP ≤ 5	1.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate (CID 58042209) is tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OC)NC(=O)NC1=O)C2.

What is the InChIKey of tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

The InChIKey is RKRIFWHIGUVAOV-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H34N6O8/c1-30(2,3)45-29(42)36-14-12-35(13-15-36)26(39)23-8-9-24(44-5)22(32-23)10-11-31(27(40)33-28(41)34-31)18-37-17-19-6-7-20(43-4)16-21(19)25(37)38/h6-9,16H,12-15,17-18H2,1-5H3,(H2,33,34,40,41)/t31-/m1/s1.

What are the key properties of tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate?

tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 618.65 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-methoxy-6-[2-[(4R)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 58042209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).