tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C47H62F3N7O5 — CID 162608726

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

tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 162608726) has the molecular formula C47H62F3N7O5 and a molecular weight of 862.05 g/mol. Its IUPAC name is tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)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-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 162608726
• Molecular Formula: C47H62F3N7O5
• Molecular Weight: 862.05 g/mol
• Exact Mass: 861.48
• IUPAC Name: tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CCC1N=Cc2c1ccc(C)c2-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCN4CCOCC4)CC3)nc2c1OCC(F)(F)F
• InChI: InChI=1S/C47H62F3N7O5/c1-6-37-33-10-7-30(2)38(36(33)26-51-37)39-34(31-8-9-31)25-35-40(41(39)60-29-47(48,49)50)52-43(61-32-11-15-54(16-12-32)19-20-55-21-23-59-24-22-55)53-42(35)56-17-13-46(14-18-56)27-57(28-46)44(58)62-45(3,4)5/h7,10,25-26,31-32,37H,6,8-9,11-24,27-29H2,1-5H3
• InChIKey: VPRZYTSSXCWGIB-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 105.09 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	862.05
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)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-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 162608726) is tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)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-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)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-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)piperidin-4-yl]oxy-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CCC1N=Cc2c1ccc(C)c2-c1c(C2CC2)cc2c(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)nc(OC3CCN(CCN4CCOCC4)CC3)nc2c1OCC(F)(F)F.

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

The InChIKey is VPRZYTSSXCWGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H62F3N7O5/c1-6-37-33-10-7-30(2)38(36(33)26-51-37)39-34(31-8-9-31)25-35-40(41(39)60-29-47(48,49)50)52-43(61-32-11-15-54(16-12-32)19-20-55-21-23-59-24-22-55)53-42(35)56-17-13-46(14-18-56)27-57(28-46)44(58)62-45(3,4)5/h7,10,25-26,31-32,37H,6,8-9,11-24,27-29H2,1-5H3.

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

tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)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 862.05 g/mol, XLogP of 8.32, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[6-cyclopropyl-7-(1-ethyl-5-methyl-1H-isoindol-4-yl)-2-[1-(2-morpholin-4-ylethyl)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 162608726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).