tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C41H51F3N6O5 — CID 149244693

About tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 149244693) has the molecular formula C41H51F3N6O5 and a molecular weight of 764.89 g/mol. Its IUPAC name is tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 149244693
• Molecular Formula: C41H51F3N6O5
• Molecular Weight: 764.89 g/mol
• Exact Mass: 764.39
• IUPAC Name: tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOC)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1CN=C2
• InChI: InChI=1S/C41H51F3N6O5/c1-7-27-20-30-34(35(53-25-41(42,43)44)33(27)32-26(2)8-9-28-21-45-22-31(28)32)46-37(54-29-10-14-48(15-11-29)18-19-52-6)47-36(30)49-16-12-40(13-17-49)23-50(24-40)38(51)55-39(3,4)5/h7-9,20-21,29H,1,10-19,22-25H2,2-6H3
• InChIKey: XMWIGHNHQHQBDC-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 101.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.89
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 149244693) is tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-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-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is C=Cc1cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCOC)CC3)nc2c(OCC(F)(F)F)c1-c1c(C)ccc2c1CN=C2.

What is the InChIKey of tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is XMWIGHNHQHQBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H51F3N6O5/c1-7-27-20-30-34(35(53-25-41(42,43)44)33(27)32-26(2)8-9-28-21-45-22-31(28)32)46-37(54-29-10-14-48(15-11-29)18-19-52-6)47-36(30)49-16-12-40(13-17-49)23-50(24-40)38(51)55-39(3,4)5/h7-9,20-21,29H,1,10-19,22-25H2,2-6H3.

What are the key properties of tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 764.89 g/mol, XLogP of 7.45, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-ethenyl-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-(5-methyl-3H-isoindol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 149244693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).