tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C36H46BrF2N5O5 — CID 153435394

About tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 153435394) has the molecular formula C36H46BrF2N5O5 and a molecular weight of 746.69 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 153435394
• Molecular Formula: C36H46BrF2N5O5
• Molecular Weight: 746.69 g/mol
• Exact Mass: 745.27
• IUPAC Name: tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C)CC3)nc2c(OCc2ccc(OC(F)F)cc2)c1Br
• InChI: InChI=1S/C36H46BrF2N5O5/c1-6-24-19-27-29(30(28(24)37)46-20-23-7-9-25(10-8-23)47-32(38)39)40-33(48-26-11-15-42(5)16-12-26)41-31(27)43-17-13-36(14-18-43)21-44(22-36)34(45)49-35(2,3)4/h7-10,19,26,32H,6,11-18,20-22H2,1-5H3
• InChIKey: YAYFFFVJPGCJEE-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.69
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 153435394) is tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(C)CC3)nc2c(OCc2ccc(OC(F)F)cc2)c1Br.

What is the InChIKey of tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is YAYFFFVJPGCJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46BrF2N5O5/c1-6-24-19-27-29(30(28(24)37)46-20-23-7-9-25(10-8-23)47-32(38)39)40-33(48-26-11-15-42(5)16-12-26)41-31(27)43-17-13-36(14-18-43)21-44(22-36)34(45)49-35(2,3)4/h7-10,19,26,32H,6,11-18,20-22H2,1-5H3.

What are the key properties of tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 746.69 g/mol, XLogP of 7.45, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-8-[[4-(difluoromethoxy)phenyl]methoxy]-6-ethyl-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 153435394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).