tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

C38H44N6O5 — CID 67959570

IUPACtert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)C(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5cccc(C(=O)NC6CC6)c5)cc34)n2)C1
InChIInChI=1S/C38H44N6O5/c1-37(2,3)49-36(46)43-17-16-38(14-15-38)31(23-43)48-32-22-39-21-29(41-32)34-28-20-25(10-13-30(28)44(42-34)33-9-4-5-18-47-33)24-7-6-8-26(19-24)35(45)40-27-11-12-27/h6-8,10,13,19-22,27,31,33H,4-5,9,11-12,14-18,23H2,1-3H3,(H,40,45)
InChIKeyHBURTVKUKZMEID-UHFFFAOYSA-N
MW664.81 g/mol
LogP6.92
Rot. Bonds7

About tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67959570) has the molecular formula C38H44N6O5 and a molecular weight of 664.81 g/mol. Its IUPAC name is tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67959570
Molecular FormulaC38H44N6O5
Molecular Weight664.81 g/mol
Exact Mass664.34
IUPAC Nametert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)C(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5cccc(C(=O)NC6CC6)c5)cc34)n2)C1
InChIInChI=1S/C38H44N6O5/c1-37(2,3)49-36(46)43-17-16-38(14-15-38)31(23-43)48-32-22-39-21-29(41-32)34-28-20-25(10-13-30(28)44(42-34)33-9-4-5-18-47-33)24-7-6-8-26(19-24)35(45)40-27-11-12-27/h6-8,10,13,19-22,27,31,33H,4-5,9,11-12,14-18,23H2,1-3H3,(H,40,45)
InChIKeyHBURTVKUKZMEID-UHFFFAOYSA-N
XLogP6.92
TPSA120.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67959570) is tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)C(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(-c5cccc(C(=O)NC6CC6)c5)cc34)n2)C1.
What is the InChIKey of tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is HBURTVKUKZMEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N6O5/c1-37(2,3)49-36(46)43-17-16-38(14-15-38)31(23-43)48-32-22-39-21-29(41-32)34-28-20-25(10-13-30(28)44(42-34)33-9-4-5-18-47-33)24-7-6-8-26(19-24)35(45)40-27-11-12-27/h6-8,10,13,19-22,27,31,33H,4-5,9,11-12,14-18,23H2,1-3H3,(H,40,45).
What are the key properties of tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 664.81 g/mol, XLogP of 6.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-[5-[3-(cyclopropylcarbamoyl)phenyl]-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67959570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).