1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol

C54H48N12O — CID 130348730

IUPAC1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
SMILESNc1nccn2c(C3CCC3)nc(-c3ccc4nc(C5CCN(CC6(O)CC(c7nc(-c8ccc9ccc(-c%10ccccc%10)nc9c8)c8c(N)nccn78)C6)C5)c(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C54H48N12O/c55-50-48-47(62-52(35-12-7-13-35)65(48)24-21-57-50)37-17-19-41-43(27-37)61-44(34-10-5-2-6-11-34)45(60-41)38-20-23-64(30-38)31-54(67)28-39(29-54)53-63-46(49-51(56)58-22-25-66(49)53)36-15-14-33-16-18-40(59-42(33)26-36)32-8-3-1-4-9-32/h1-6,8-11,14-19,21-22,24-27,35,38-39,67H,7,12-13,20,23,28-31H2,(H2,55,57)(H2,56,58)
InChIKeyPOSCGVVPWWDYIX-UHFFFAOYSA-N
MW881.06 g/mol
LogP9.46
Rot. Bonds9

About 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol

1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol (PubChem CID 130348730) has the molecular formula C54H48N12O and a molecular weight of 881.06 g/mol. Its IUPAC name is 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
PubChem CID130348730
Molecular FormulaC54H48N12O
Molecular Weight881.06 g/mol
Exact Mass880.41
IUPAC Name1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol
SMILESNc1nccn2c(C3CCC3)nc(-c3ccc4nc(C5CCN(CC6(O)CC(c7nc(-c8ccc9ccc(-c%10ccccc%10)nc9c8)c8c(N)nccn78)C6)C5)c(-c5ccccc5)nc4c3)c12
InChIInChI=1S/C54H48N12O/c55-50-48-47(62-52(35-12-7-13-35)65(48)24-21-57-50)37-17-19-41-43(27-37)61-44(34-10-5-2-6-11-34)45(60-41)38-20-23-64(30-38)31-54(67)28-39(29-54)53-63-46(49-51(56)58-22-25-66(49)53)36-15-14-33-16-18-40(59-42(33)26-36)32-8-3-1-4-9-32/h1-6,8-11,14-19,21-22,24-27,35,38-39,67H,7,12-13,20,23,28-31H2,(H2,55,57)(H2,56,58)
InChIKeyPOSCGVVPWWDYIX-UHFFFAOYSA-N
XLogP9.46
TPSA174.56 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500881.06
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
The IUPAC name of 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol (CID 130348730) is 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
The canonical SMILES for 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol is Nc1nccn2c(C3CCC3)nc(-c3ccc4nc(C5CCN(CC6(O)CC(c7nc(-c8ccc9ccc(-c%10ccccc%10)nc9c8)c8c(N)nccn78)C6)C5)c(-c5ccccc5)nc4c3)c12.
What is the InChIKey of 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
The InChIKey is POSCGVVPWWDYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N12O/c55-50-48-47(62-52(35-12-7-13-35)65(48)24-21-57-50)37-17-19-41-43(27-37)61-44(34-10-5-2-6-11-34)45(60-41)38-20-23-64(30-38)31-54(67)28-39(29-54)53-63-46(49-51(56)58-22-25-66(49)53)36-15-14-33-16-18-40(59-42(33)26-36)32-8-3-1-4-9-32/h1-6,8-11,14-19,21-22,24-27,35,38-39,67H,7,12-13,20,23,28-31H2,(H2,55,57)(H2,56,58).
What are the key properties of 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol?
1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol has a molecular weight of 881.06 g/mol, XLogP of 9.46, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[6-(8-amino-3-cyclobutylimidazo[1,5-a]pyrazin-1-yl)-3-phenylquinoxalin-2-yl]pyrrolidin-1-yl]methyl]-3-[8-amino-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol is sourced from PubChem (CID 130348730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).