tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

C36H44ClN5O3 — CID 172511347

About tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 172511347) has the molecular formula C36H44ClN5O3 and a molecular weight of 630.23 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
• PubChem CID: 172511347
• Molecular Formula: C36H44ClN5O3
• Molecular Weight: 630.23 g/mol
• Exact Mass: 629.31
• IUPAC Name: tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)cc2)c1
• InChI: InChI=1S/C36H44ClN5O3/c1-35(2,3)45-34(43)42-19-14-26(15-20-42)25-12-17-41(18-13-25)33-39-16-11-30(40-33)24-44-32-9-7-27(8-10-32)36(4,5)28-21-29(37)23-31(22-28)38-6/h7-11,16,21-23,25-26H,12-15,17-20,24H2,1-5H3
• InChIKey: DWHMOOLPYUUPAA-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 72.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.23
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate (CID 172511347) is tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is [C-]#[N+]c1cc(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCC(C5CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)cc2)c1.

What is the InChIKey of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

The InChIKey is DWHMOOLPYUUPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN5O3/c1-35(2,3)45-34(43)42-19-14-26(15-20-42)25-12-17-41(18-13-25)33-39-16-11-30(40-33)24-44-32-9-7-27(8-10-32)36(4,5)28-21-29(37)23-31(22-28)38-6/h7-11,16,21-23,25-26H,12-15,17-20,24H2,1-5H3.

What are the key properties of tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate?

tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 630.23 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[4-[[4-[2-(3-chloro-5-isocyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 172511347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).