tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C46H54FN7O6 — CID 169179983

IUPACtert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)nc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1
InChIInChI=1S/C46H54FN7O6/c1-26-34(47)22-35-33(23-48-54(35)36-13-9-10-18-57-36)37(26)38-39(29-14-15-29)49-41-40(42(38)58-27(2)28-11-7-6-8-12-28)50-44(59-32-16-19-56-20-17-32)51-43(41)52-24-31-21-30(52)25-53(31)45(55)60-46(3,4)5/h6-8,11-12,22-23,27,29-32,36H,9-10,13-21,24-25H2,1-5H3/t27-,30-,31-,36?/m0/s1
InChIKeyGPFBMBLWUOKDSX-DBDIFWNGSA-N
MW819.98 g/mol
LogP8.96
Rot. Bonds9

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 169179983) has the molecular formula C46H54FN7O6 and a molecular weight of 819.98 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID169179983
Molecular FormulaC46H54FN7O6
Molecular Weight819.98 g/mol
Exact Mass819.41
IUPAC Nametert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)nc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1
InChIInChI=1S/C46H54FN7O6/c1-26-34(47)22-35-33(23-48-54(35)36-13-9-10-18-57-36)37(26)38-39(29-14-15-29)49-41-40(42(38)58-27(2)28-11-7-6-8-12-28)50-44(59-32-16-19-56-20-17-32)51-43(41)52-24-31-21-30(52)25-53(31)45(55)60-46(3,4)5/h6-8,11-12,22-23,27,29-32,36H,9-10,13-21,24-25H2,1-5H3/t27-,30-,31-,36?/m0/s1
InChIKeyGPFBMBLWUOKDSX-DBDIFWNGSA-N
XLogP8.96
TPSA126.19 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.98
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 169179983) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)nc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCOCC3)nc2c1O[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GPFBMBLWUOKDSX-DBDIFWNGSA-N. The full InChI is InChI=1S/C46H54FN7O6/c1-26-34(47)22-35-33(23-48-54(35)36-13-9-10-18-57-36)37(26)38-39(29-14-15-29)49-41-40(42(38)58-27(2)28-11-7-6-8-12-28)50-44(59-32-16-19-56-20-17-32)51-43(41)52-24-31-21-30(52)25-53(31)45(55)60-46(3,4)5/h6-8,11-12,22-23,27,29-32,36H,9-10,13-21,24-25H2,1-5H3/t27-,30-,31-,36?/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 819.98 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-2-(oxan-4-yloxy)-8-[(1S)-1-phenylethoxy]pyrido[3,2-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 169179983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).