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

C57H60N10O4 — CID 146177062

IUPACtert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2c2ccccc2C(C)(O)c2ccc(-c3nc([C@@H]4CC5(CC5)CN4)n4ccnc(N)c34)cc2)C[C@H]1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C57H60N10O4/c1-53(2,3)71-52(68)67-33-57(31-43(67)51-64-45(47-49(59)61-26-28-66(47)51)35-15-19-37(20-16-35)54(4,69)36-11-7-6-8-12-36)29-41(57)39-13-9-10-14-40(39)55(5,70)38-21-17-34(18-22-38)44-46-48(58)60-25-27-65(46)50(63-44)42-30-56(23-24-56)32-62-42/h6-22,25-28,41-43,62,69-70H,23-24,29-33H2,1-5H3,(H2,58,60)(H2,59,61)/t41?,42-,43-,54?,55?,57?/m0/s1
InChIKeyYUGIAMICMWVOKK-JIRNYILMSA-N
MW949.17 g/mol
LogP9.45
Rot. Bonds9

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

tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (PubChem CID 146177062) has the molecular formula C57H60N10O4 and a molecular weight of 949.17 g/mol. Its IUPAC name is tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
PubChem CID146177062
Molecular FormulaC57H60N10O4
Molecular Weight949.17 g/mol
Exact Mass948.48
IUPAC Nametert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2(CC2c2ccccc2C(C)(O)c2ccc(-c3nc([C@@H]4CC5(CC5)CN4)n4ccnc(N)c34)cc2)C[C@H]1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12
InChIInChI=1S/C57H60N10O4/c1-53(2,3)71-52(68)67-33-57(31-43(67)51-64-45(47-49(59)61-26-28-66(47)51)35-15-19-37(20-16-35)54(4,69)36-11-7-6-8-12-36)29-41(57)39-13-9-10-14-40(39)55(5,70)38-21-17-34(18-22-38)44-46-48(58)60-25-27-65(46)50(63-44)42-30-56(23-24-56)32-62-42/h6-22,25-28,41-43,62,69-70H,23-24,29-33H2,1-5H3,(H2,58,60)(H2,59,61)/t41?,42-,43-,54?,55?,57?/m0/s1
InChIKeyYUGIAMICMWVOKK-JIRNYILMSA-N
XLogP9.45
TPSA194.45 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500949.17
LogP ≤ 59.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-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 (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The IUPAC name of tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate (CID 146177062) is tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]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-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The canonical SMILES for tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is CC(C)(C)OC(=O)N1CC2(CC2c2ccccc2C(C)(O)c2ccc(-c3nc([C@@H]4CC5(CC5)CN4)n4ccnc(N)c34)cc2)C[C@H]1c1nc(-c2ccc(C(C)(O)c3ccccc3)cc2)c2c(N)nccn12.
What is the InChIKey of tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
The InChIKey is YUGIAMICMWVOKK-JIRNYILMSA-N. The full InChI is InChI=1S/C57H60N10O4/c1-53(2,3)71-52(68)67-33-57(31-43(67)51-64-45(47-49(59)61-26-28-66(47)51)35-15-19-37(20-16-35)54(4,69)36-11-7-6-8-12-36)29-41(57)39-13-9-10-14-40(39)55(5,70)38-21-17-34(18-22-38)44-46-48(58)60-25-27-65(46)50(63-44)42-30-56(23-24-56)32-62-42/h6-22,25-28,41-43,62,69-70H,23-24,29-33H2,1-5H3,(H2,58,60)(H2,59,61)/t41?,42-,43-,54?,55?,57?/m0/s1.
What are the key properties of tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate?
tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate has a molecular weight of 949.17 g/mol, XLogP of 9.45, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-2-[2-[1-[4-[8-amino-3-[(6S)-5-azaspiro[2.4]heptan-6-yl]imidazo[1,5-a]pyrazin-1-yl]phenyl]-1-hydroxyethyl]phenyl]-6-[8-amino-1-[4-(1-hydroxy-1-phenylethyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-azaspiro[2.4]heptane-5-carboxylate is sourced from PubChem (CID 146177062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).