tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C33H47BrF3N5O5 — CID 166832343

About tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166832343) has the molecular formula C33H47BrF3N5O5 and a molecular weight of 730.67 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 166832343
• Molecular Formula: C33H47BrF3N5O5
• Molecular Weight: 730.67 g/mol
• Exact Mass: 729.27
• IUPAC Name: tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOC(C)C)CC3)nc2c(OCC(F)(F)F)c1Br
• InChI: InChI=1S/C33H47BrF3N5O5/c1-21(2)44-16-15-40-11-7-23(8-12-40)46-29-38-26-24(17-22(3)25(34)27(26)45-20-33(35,36)37)28(39-29)41-13-9-32(10-14-41)18-42(19-32)30(43)47-31(4,5)6/h17,21,23H,7-16,18-20H2,1-6H3
• InChIKey: BOLLTGGSDXMGDU-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.67
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166832343) is tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOC(C)C)CC3)nc2c(OCC(F)(F)F)c1Br.

What is the InChIKey of tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is BOLLTGGSDXMGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47BrF3N5O5/c1-21(2)44-16-15-40-11-7-23(8-12-40)46-29-38-26-24(17-22(3)25(34)27(26)45-20-33(35,36)37)28(39-29)41-13-9-32(10-14-41)18-42(19-32)30(43)47-31(4,5)6/h17,21,23H,7-16,18-20H2,1-6H3.

What are the key properties of tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 730.67 g/mol, XLogP of 6.75, 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-6-methyl-2-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166832343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).