tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C32H48BrN5O4 — CID 166832348

About tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 166832348) has the molecular formula C32H48BrN5O4 and a molecular weight of 646.67 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 166832348
• Molecular Formula: C32H48BrN5O4
• Molecular Weight: 646.67 g/mol
• Exact Mass: 645.29
• IUPAC Name: tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-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(OCC(C)C)c1Br
• InChI: InChI=1S/C32H48BrN5O4/c1-8-22-17-24-26(27(25(22)33)40-18-21(2)3)34-29(41-23-9-13-36(7)14-10-23)35-28(24)37-15-11-32(12-16-37)19-38(20-32)30(39)42-31(4,5)6/h17,21,23H,8-16,18-20H2,1-7H3
• InChIKey: SLPQXDIEXYFHTP-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.67
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 166832348) is tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

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

The canonical SMILES for tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-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(OCC(C)C)c1Br.

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

The InChIKey is SLPQXDIEXYFHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48BrN5O4/c1-8-22-17-24-26(27(25(22)33)40-18-21(2)3)34-29(41-23-9-13-36(7)14-10-23)35-28(24)37-15-11-32(12-16-37)19-38(20-32)30(39)42-31(4,5)6/h17,21,23H,8-16,18-20H2,1-7H3.

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

tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 646.67 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-6-ethyl-2-(1-methylpiperidin-4-yl)oxy-8-(2-methylpropoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 166832348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).