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

C28H34BrN5O4 — CID 67958568

IUPACtert-butyl (8R)-8-[6-[5-bromo-2-(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@@H](Oc2cncc(-c3c4cc(Br)ccc4nn3C3CCCCO3)n2)C1
InChIInChI=1S/C28H34BrN5O4/c1-27(2,3)38-26(35)33-12-11-28(9-10-28)22(17-33)37-23-16-30-15-21(31-23)25-19-14-18(29)7-8-20(19)32-34(25)24-6-4-5-13-36-24/h7-8,14-16,22,24H,4-6,9-13,17H2,1-3H3/t22-,24?/m0/s1
InChIKeyDRLSLIUGKNIWLL-OWJIYDKWSA-N
MW584.52 g/mol
LogP6.12
Rot. Bonds4

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

tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67958568) has the molecular formula C28H34BrN5O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67958568
Molecular FormulaC28H34BrN5O4
Molecular Weight584.52 g/mol
Exact Mass583.18
IUPAC Nametert-butyl (8R)-8-[6-[5-bromo-2-(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@@H](Oc2cncc(-c3c4cc(Br)ccc4nn3C3CCCCO3)n2)C1
InChIInChI=1S/C28H34BrN5O4/c1-27(2,3)38-26(35)33-12-11-28(9-10-28)22(17-33)37-23-16-30-15-21(31-23)25-19-14-18(29)7-8-20(19)32-34(25)24-6-4-5-13-36-24/h7-8,14-16,22,24H,4-6,9-13,17H2,1-3H3/t22-,24?/m0/s1
InChIKeyDRLSLIUGKNIWLL-OWJIYDKWSA-N
XLogP6.12
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67958568) is tert-butyl (8R)-8-[6-[5-bromo-2-(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 (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-[6-[5-bromo-2-(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@@H](Oc2cncc(-c3c4cc(Br)ccc4nn3C3CCCCO3)n2)C1.
What is the InChIKey of tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is DRLSLIUGKNIWLL-OWJIYDKWSA-N. The full InChI is InChI=1S/C28H34BrN5O4/c1-27(2,3)38-26(35)33-12-11-28(9-10-28)22(17-33)37-23-16-30-15-21(31-23)25-19-14-18(29)7-8-20(19)32-34(25)24-6-4-5-13-36-24/h7-8,14-16,22,24H,4-6,9-13,17H2,1-3H3/t22-,24?/m0/s1.
What are the key properties of tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 584.52 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-8-[6-[5-bromo-2-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67958568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).