tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate

C34H44N4O5 — CID 171612581

About tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate

tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate (PubChem CID 171612581) has the molecular formula C34H44N4O5 and a molecular weight of 588.75 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate
• PubChem CID: 171612581
• Molecular Formula: C34H44N4O5
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.33
• IUPAC Name: tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate
• SMILES: CC(CNC(=O)OC(C)(C)C)COc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CC5(COC5)C4)n3)cc2)cc1
• InChI: InChI=1S/C34H44N4O5/c1-24(17-36-31(39)43-32(2,3)4)18-41-28-11-7-25(8-12-28)33(5,6)26-9-13-29(14-10-26)42-19-27-15-16-35-30(37-27)38-20-34(21-38)22-40-23-34/h7-16,24H,17-23H2,1-6H3,(H,36,39)
• InChIKey: NLJWTKWWQNGDHQ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The IUPAC name of tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate (CID 171612581) is tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)COc1ccc(C(C)(C)c2ccc(OCc3ccnc(N4CC5(COC5)C4)n3)cc2)cc1.

What is the InChIKey of tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

The InChIKey is NLJWTKWWQNGDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N4O5/c1-24(17-36-31(39)43-32(2,3)4)18-41-28-11-7-25(8-12-28)33(5,6)26-9-13-29(14-10-26)42-19-27-15-16-35-30(37-27)38-20-34(21-38)22-40-23-34/h7-16,24H,17-23H2,1-6H3,(H,36,39).

What are the key properties of tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate?

tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate has a molecular weight of 588.75 g/mol, XLogP of 5.76, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-3-[4-[2-[4-[[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]phenoxy]propyl]carbamate is sourced from PubChem (CID 171612581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).