4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C26H27N7O3S — CID 123566863

IUPAC4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C26H27N7O3S/c1-14-12-29-26(37-14)31-25(35)15-4-7-18(19(11-15)36-2)21-22-23(27)28-9-10-32(22)24(30-21)16-3-5-17-6-8-20(34)33(17)13-16/h4,7,9-12,16-17H,3,5-6,8,13H2,1-2H3,(H2,27,28)(H,29,31,35)
InChIKeyZSXJVMFPGSHFOY-UHFFFAOYSA-N
MW517.62 g/mol
LogP3.87
Rot. Bonds5

About 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 123566863) has the molecular formula C26H27N7O3S and a molecular weight of 517.62 g/mol. Its IUPAC name is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID123566863
Molecular FormulaC26H27N7O3S
Molecular Weight517.62 g/mol
Exact Mass517.19
IUPAC Name4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
SMILESCOc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2ccnc(N)c12
InChIInChI=1S/C26H27N7O3S/c1-14-12-29-26(37-14)31-25(35)15-4-7-18(19(11-15)36-2)21-22-23(27)28-9-10-32(22)24(30-21)16-3-5-17-6-8-20(34)33(17)13-16/h4,7,9-12,16-17H,3,5-6,8,13H2,1-2H3,(H2,27,28)(H,29,31,35)
InChIKeyZSXJVMFPGSHFOY-UHFFFAOYSA-N
XLogP3.87
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 123566863) is 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is COc1cc(C(=O)Nc2ncc(C)s2)ccc1-c1nc(C2CCC3CCC(=O)N3C2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is ZSXJVMFPGSHFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3S/c1-14-12-29-26(37-14)31-25(35)15-4-7-18(19(11-15)36-2)21-22-23(27)28-9-10-32(22)24(30-21)16-3-5-17-6-8-20(34)33(17)13-16/h4,7,9-12,16-17H,3,5-6,8,13H2,1-2H3,(H2,27,28)(H,29,31,35).
What are the key properties of 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 517.62 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 123566863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).