tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C27H30F2N4O5 — CID 170351405

About tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 170351405) has the molecular formula C27H30F2N4O5 and a molecular weight of 528.56 g/mol. Its IUPAC name is tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 170351405
• Molecular Formula: C27H30F2N4O5
• Molecular Weight: 528.56 g/mol
• Exact Mass: 528.22
• IUPAC Name: tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: COCOc1ccccc1-c1cc2cc(OC(F)F)c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2nn1
• InChI: InChI=1S/C27H30F2N4O5/c1-26(2,3)38-25(34)33-14-27(15-33)12-32(13-27)21-11-19-17(10-23(21)37-24(28)29)9-20(31-30-19)18-7-5-6-8-22(18)36-16-35-4/h5-11,24H,12-16H2,1-4H3
• InChIKey: HLNFSZBONPLYFK-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 86.25 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.56
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 170351405) is tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is COCOc1ccccc1-c1cc2cc(OC(F)F)c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)cc2nn1.

What is the InChIKey of tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is HLNFSZBONPLYFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O5/c1-26(2,3)38-25(34)33-14-27(15-33)12-32(13-27)21-11-19-17(10-23(21)37-24(28)29)9-20(31-30-19)18-7-5-6-8-22(18)36-16-35-4/h5-11,24H,12-16H2,1-4H3.

What are the key properties of tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[6-(difluoromethoxy)-3-[2-(methoxymethoxy)phenyl]cinnolin-7-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 170351405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).