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

C31H43N5O4Sn — CID 67960078

IUPACtert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc([Sn](C)(C)C)cc34)n2)C1
InChIInChI=1S/C28H34N5O4.3CH3.Sn/c1-27(2,3)37-26(34)32-14-13-28(11-12-28)22(18-32)36-23-17-29-16-20(30-23)25-19-8-4-5-9-21(19)33(31-25)24-10-6-7-15-35-24;;;;/h5,8-9,16-17,22,24H,6-7,10-15,18H2,1-3H3;3*1H3;/t22-,24?;;;;/m0..../s1
InChIKeyYEFUFUYGHUPPLW-FYJLNXRWSA-N
MW668.43 g/mol
LogP5.91
Rot. Bonds5

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

tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67960078) has the molecular formula C31H43N5O4Sn and a molecular weight of 668.43 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67960078
Molecular FormulaC31H43N5O4Sn
Molecular Weight668.43 g/mol
Exact Mass669.23
IUPAC Nametert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc([Sn](C)(C)C)cc34)n2)C1
InChIInChI=1S/C28H34N5O4.3CH3.Sn/c1-27(2,3)37-26(34)32-14-13-28(11-12-28)22(18-32)36-23-17-29-16-20(30-23)25-19-8-4-5-9-21(19)33(31-25)24-10-6-7-15-35-24;;;;/h5,8-9,16-17,22,24H,6-7,10-15,18H2,1-3H3;3*1H3;/t22-,24?;;;;/m0..../s1
InChIKeyYEFUFUYGHUPPLW-FYJLNXRWSA-N
XLogP5.91
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.43
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-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 (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67960078) is tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc([Sn](C)(C)C)cc34)n2)C1.
What is the InChIKey of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is YEFUFUYGHUPPLW-FYJLNXRWSA-N. The full InChI is InChI=1S/C28H34N5O4.3CH3.Sn/c1-27(2,3)37-26(34)32-14-13-28(11-12-28)22(18-32)36-23-17-29-16-20(30-23)25-19-8-4-5-9-21(19)33(31-25)24-10-6-7-15-35-24;;;;/h5,8-9,16-17,22,24H,6-7,10-15,18H2,1-3H3;3*1H3;/t22-,24?;;;;/m0..../s1.
What are the key properties of tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 668.43 g/mol, XLogP of 5.91, 5 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-[1-(oxan-2-yl)-5-trimethylstannylindazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67960078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).