tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C46H61F2N7O6 — CID 153435398

IUPACtert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCOCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(C4CC4)c(-c4c(C)ccc5c4cnn5C4CCCCO4)c(OCC(F)F)c3n2)CC1
InChIInChI=1S/C46H61F2N7O6/c1-29-9-12-35-34(25-49-55(35)37-8-6-7-22-58-37)38(29)39-32(30-10-11-30)24-33-40(41(39)59-26-36(47)48)50-43(60-31-13-17-52(18-14-31)21-23-57-5)51-42(33)53-19-15-46(16-20-53)27-54(28-46)44(56)61-45(2,3)4/h9,12,24-25,30-31,36-37H,6-8,10-11,13-23,26-28H2,1-5H3
InChIKeyGMCSRXLOMMIJEQ-UHFFFAOYSA-N
MW846.03 g/mol
LogP8.50
Rot. Bonds12

About tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 153435398) has the molecular formula C46H61F2N7O6 and a molecular weight of 846.03 g/mol. Its IUPAC name is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
PubChem CID153435398
Molecular FormulaC46H61F2N7O6
Molecular Weight846.03 g/mol
Exact Mass845.47
IUPAC Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCOCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(C4CC4)c(-c4c(C)ccc5c4cnn5C4CCCCO4)c(OCC(F)F)c3n2)CC1
InChIInChI=1S/C46H61F2N7O6/c1-29-9-12-35-34(25-49-55(35)37-8-6-7-22-58-37)38(29)39-32(30-10-11-30)24-33-40(41(39)59-26-36(47)48)50-43(60-31-13-17-52(18-14-31)21-23-57-5)51-42(33)53-19-15-46(16-20-53)27-54(28-46)44(56)61-45(2,3)4/h9,12,24-25,30-31,36-37H,6-8,10-11,13-23,26-28H2,1-5H3
InChIKeyGMCSRXLOMMIJEQ-UHFFFAOYSA-N
XLogP8.50
TPSA116.54 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.03
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate with MolForge

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Related Compounds

1-(7-(6-Cyclopropyl-2-((1-(3-methoxypropyl)piperidin-4-yl)oxy)-7-(5-methyl-1H-indazol-4-yl)-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl)-2,7-diazaspiro[3.5]nonan-2-yl)prop-2-en-1-one
CID 139508269
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxetan-3-yloxy)-8-phenylmethoxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 171604336
Asp2453
CID 162679534
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)-8-phenylmethoxyquinazoline
CID 176514202
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139508102
1-[7-[8-cyclobutyloxy-6-ethenyl-7-(5-methyl-1H-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]prop-2-en-1-one
CID 139520990
US20240150366, Example 2
CID 164875461
US20240150366, Example 4
CID 164875462
US20240150366, Example 6
CID 164875467
US20240150366, Example 7
CID 164875468
US20240150366, Example 5
CID 164875497
1-[7-[6-ethenyl-8-ethoxy-7-(5-methyl-1~{H}-indazol-4-yl)-2-(1-methylpiperidin-4-yl)oxy-quinazolin-4-yl]-2,7-diazaspiro[3.5]nonan-2-yl]propan-1-one
CID 169503087

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The IUPAC name of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 153435398) is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The canonical SMILES for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is COCCN1CCC(Oc2nc(N3CCC4(CC3)CN(C(=O)OC(C)(C)C)C4)c3cc(C4CC4)c(-c4c(C)ccc5c4cnn5C4CCCCO4)c(OCC(F)F)c3n2)CC1.
What is the InChIKey of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
The InChIKey is GMCSRXLOMMIJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H61F2N7O6/c1-29-9-12-35-34(25-49-55(35)37-8-6-7-22-58-37)38(29)39-32(30-10-11-30)24-33-40(41(39)59-26-36(47)48)50-43(60-31-13-17-52(18-14-31)21-23-57-5)51-42(33)53-19-15-46(16-20-53)27-54(28-46)44(56)61-45(2,3)4/h9,12,24-25,30-31,36-37H,6-8,10-11,13-23,26-28H2,1-5H3.
What are the key properties of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?
tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 846.03 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-[1-(2-methoxyethyl)piperidin-4-yl]oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 153435398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).