tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate

C41H53ClN4O3 — CID 166981161

About tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 166981161) has the molecular formula C41H53ClN4O3 and a molecular weight of 685.35 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate
• PubChem CID: 166981161
• Molecular Formula: C41H53ClN4O3
• Molecular Weight: 685.35 g/mol
• Exact Mass: 684.38
• IUPAC Name: tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate
• SMILES: CC1c2ccc(C#CC3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2CN1C1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C
• InChI: InChI=1S/C41H53ClN4O3/c1-27-34-14-11-29(10-9-28-15-19-44(20-16-28)32-17-21-45(22-18-32)38(47)49-39(2,3)4)23-31(34)26-46(27)36-40(5,6)37(41(36,7)8)48-33-13-12-30(25-43)35(42)24-33/h11-14,23-24,27-28,32,36-37H,15-22,26H2,1-8H3
• InChIKey: GSUIPHUOMLYZGP-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 69.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.35
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate (CID 166981161) is tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-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-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate is CC1c2ccc(C#CC3CCN(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2CN1C1C(C)(C)C(Oc2ccc(C#N)c(Cl)c2)C1(C)C.

What is the InChIKey of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

The InChIKey is GSUIPHUOMLYZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53ClN4O3/c1-27-34-14-11-29(10-9-28-15-19-44(20-16-28)32-17-21-45(22-18-32)38(47)49-39(2,3)4)23-31(34)26-46(27)36-40(5,6)37(41(36,7)8)48-33-13-12-30(25-43)35(42)24-33/h11-14,23-24,27-28,32,36-37H,15-22,26H2,1-8H3.

What are the key properties of tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 685.35 g/mol, XLogP of 8.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[2-[2-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-1-methyl-1,3-dihydroisoindol-5-yl]ethynyl]piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166981161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).