tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate

C40H49ClN4O4 — CID 167417556

About tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 167417556) has the molecular formula C40H49ClN4O4 and a molecular weight of 685.31 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 167417556
• Molecular Formula: C40H49ClN4O4
• Molecular Weight: 685.31 g/mol
• Exact Mass: 684.34
• IUPAC Name: tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CCN(C(=O)OC(C)(C)C)CC6)CC5)ccc4C3=O)C2(C)C)cc1Cl
• InChI: InChI=1S/C40H49ClN4O4/c1-38(2,3)49-37(47)44-21-17-29(18-22-44)43-19-15-26(16-20-43)9-10-27-11-13-31-28(23-27)25-45(34(31)46)35-39(4,5)36(40(35,6)7)48-30-12-14-33(42-8)32(41)24-30/h11-14,23-24,26,29,35-36H,15-22,25H2,1-7H3
• InChIKey: WOLRQXNITZDXJX-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 66.68 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.31
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate (CID 167417556) is tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate is [C-]#[N+]c1ccc(OC2C(C)(C)C(N3Cc4cc(C#CC5CCN(C6CCN(C(=O)OC(C)(C)C)CC6)CC5)ccc4C3=O)C2(C)C)cc1Cl.

What is the InChIKey of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

The InChIKey is WOLRQXNITZDXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49ClN4O4/c1-38(2,3)49-37(47)44-21-17-29(18-22-44)43-19-15-26(16-20-43)9-10-27-11-13-31-28(23-27)25-45(34(31)46)35-39(4,5)36(40(35,6)7)48-30-12-14-33(42-8)32(41)24-30/h11-14,23-24,26,29,35-36H,15-22,25H2,1-7H3.

What are the key properties of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 685.31 g/mol, XLogP of 8.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-isocyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-oxo-3H-isoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167417556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).