tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

C53H52N10O4 — CID 146177023

IUPACtert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2c2ccccc2Oc2ccc(-c3nc([C@@H]4CC5(CC5)CN4)n4ccnc(N)c34)cc2)C[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C53H52N10O4/c1-51(2,3)67-50(64)63-31-53(29-40(63)49-60-43(45-47(55)57-24-26-62(45)49)33-13-17-35(18-14-33)65-34-9-5-4-6-10-34)27-38(53)37-11-7-8-12-41(37)66-36-19-15-32(16-20-36)42-44-46(54)56-23-25-61(44)48(59-42)39-28-52(21-22-52)30-58-39/h4-20,23-26,38-40,58H,21-22,27-31H2,1-3H3,(H2,54,56)(H2,55,57)/t38?,39-,40-,53?/m0/s1
InChIKeyXVGFYTMFLNHCFZ-OIKPFFSTSA-N
MW893.07 g/mol
LogP10.53
Rot. Bonds9

About tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate

tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 146177023) has the molecular formula C53H52N10O4 and a molecular weight of 893.07 g/mol. Its IUPAC name is tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID146177023
Molecular FormulaC53H52N10O4
Molecular Weight893.07 g/mol
Exact Mass892.42
IUPAC Nametert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2c2ccccc2Oc2ccc(-c3nc([C@@H]4CC5(CC5)CN4)n4ccnc(N)c34)cc2)C[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C53H52N10O4/c1-51(2,3)67-50(64)63-31-53(29-40(63)49-60-43(45-47(55)57-24-26-62(45)49)33-13-17-35(18-14-33)65-34-9-5-4-6-10-34)27-38(53)37-11-7-8-12-41(37)66-36-19-15-32(16-20-36)42-44-46(54)56-23-25-61(44)48(59-42)39-28-52(21-22-52)30-58-39/h4-20,23-26,38-40,58H,21-22,27-31H2,1-3H3,(H2,54,56)(H2,55,57)/t38?,39-,40-,53?/m0/s1
InChIKeyXVGFYTMFLNHCFZ-OIKPFFSTSA-N
XLogP10.53
TPSA172.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.07
LogP ≤ 510.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 146177023) is tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.
What is the SMILES notation for tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2c2ccccc2Oc2ccc(-c3nc([C@@H]4CC5(CC5)CN4)n4ccnc(N)c34)cc2)C[C@H]1c1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is XVGFYTMFLNHCFZ-OIKPFFSTSA-N. The full InChI is InChI=1S/C53H52N10O4/c1-51(2,3)67-50(64)63-31-53(29-40(63)49-60-43(45-47(55)57-24-26-62(45)49)33-13-17-35(18-14-33)65-34-9-5-4-6-10-34)27-38(53)37-11-7-8-12-41(37)66-36-19-15-32(16-20-36)42-44-46(54)56-23-25-61(44)48(59-42)39-28-52(21-22-52)30-58-39/h4-20,23-26,38-40,58H,21-22,27-31H2,1-3H3,(H2,54,56)(H2,55,57)/t38?,39-,40-,53?/m0/s1.
What are the key properties of tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 893.07 g/mol, XLogP of 10.53, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-[2-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenoxy]phenyl]-6-[8-amino-1-(4-phenoxyphenyl)imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 146177023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).