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

C45H59F2N7O5 — CID 153435386

IUPACtert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-4-yl)oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCN1CCC(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/C45H59F2N7O5/c1-6-51-18-14-30(15-19-51)58-42-49-39-32(41(50-42)52-20-16-45(17-21-52)26-53(27-45)43(55)59-44(3,4)5)23-31(29-11-12-29)38(40(39)57-25-35(46)47)37-28(2)10-13-34-33(37)24-48-54(34)36-9-7-8-22-56-36/h10,13,23-24,29-30,35-36H,6-9,11-12,14-22,25-27H2,1-5H3
InChIKeyFFTDNXMUHMTWSY-UHFFFAOYSA-N
MW816.01 g/mol
LogP8.88
Rot. Bonds10

About tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-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-ethylpiperidin-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 153435386) has the molecular formula C45H59F2N7O5 and a molecular weight of 816.01 g/mol. Its IUPAC name is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-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-ethylpiperidin-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 CID153435386
Molecular FormulaC45H59F2N7O5
Molecular Weight816.01 g/mol
Exact Mass815.45
IUPAC Nametert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-4-yl)oxy-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
SMILESCCN1CCC(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/C45H59F2N7O5/c1-6-51-18-14-30(15-19-51)58-42-49-39-32(41(50-42)52-20-16-45(17-21-52)26-53(27-45)43(55)59-44(3,4)5)23-31(29-11-12-29)38(40(39)57-25-35(46)47)37-28(2)10-13-34-33(37)24-48-54(34)36-9-7-8-22-56-36/h10,13,23-24,29-30,35-36H,6-9,11-12,14-22,25-27H2,1-5H3
InChIKeyFFTDNXMUHMTWSY-UHFFFAOYSA-N
XLogP8.88
TPSA107.31 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.01
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-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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Launch Full Analysis

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-ethylpiperidin-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-ethylpiperidin-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 153435386) is tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-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-ethylpiperidin-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-ethylpiperidin-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 CCN1CCC(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-ethylpiperidin-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 FFTDNXMUHMTWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59F2N7O5/c1-6-51-18-14-30(15-19-51)58-42-49-39-32(41(50-42)52-20-16-45(17-21-52)26-53(27-45)43(55)59-44(3,4)5)23-31(29-11-12-29)38(40(39)57-25-35(46)47)37-28(2)10-13-34-33(37)24-48-54(34)36-9-7-8-22-56-36/h10,13,23-24,29-30,35-36H,6-9,11-12,14-22,25-27H2,1-5H3.
What are the key properties of tert-butyl 7-[6-cyclopropyl-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-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-ethylpiperidin-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 816.01 g/mol, XLogP of 8.88, 10 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-8-(2,2-difluoroethoxy)-2-(1-ethylpiperidin-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 153435386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).