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

C26H26ClN7O3S — CID 90283830

IUPAC4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C26H26ClN7O3S/c1-13-10-30-26(38-13)32-25(36)14-4-7-17(18(9-14)37-2)21-22-23(28)29-11-19(27)34(22)24(31-21)15-3-5-16-6-8-20(35)33(16)12-15/h4,7,9-11,15-16H,3,5-6,8,12H2,1-2H3,(H2,28,29)(H,30,32,36)/t15-,16+/m1/s1
InChIKeyMQDMOJQCNGQOGF-CVEARBPZSA-N
MW552.06 g/mol
LogP4.53
Rot. Bonds5

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

4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 90283830) has the molecular formula C26H26ClN7O3S and a molecular weight of 552.06 g/mol. Its IUPAC name is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
PubChem CID90283830
Molecular FormulaC26H26ClN7O3S
Molecular Weight552.06 g/mol
Exact Mass551.15
IUPAC Name4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12
InChIInChI=1S/C26H26ClN7O3S/c1-13-10-30-26(38-13)32-25(36)14-4-7-17(18(9-14)37-2)21-22-23(28)29-11-19(27)34(22)24(31-21)15-3-5-16-6-8-20(35)33(16)12-15/h4,7,9-11,15-16H,3,5-6,8,12H2,1-2H3,(H2,28,29)(H,30,32,36)/t15-,16+/m1/s1
InChIKeyMQDMOJQCNGQOGF-CVEARBPZSA-N
XLogP4.53
TPSA127.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.06
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 90283830) is 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[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([C@@H]2CC[C@H]3CCC(=O)N3C2)n2c(Cl)cnc(N)c12.
What is the InChIKey of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is MQDMOJQCNGQOGF-CVEARBPZSA-N. The full InChI is InChI=1S/C26H26ClN7O3S/c1-13-10-30-26(38-13)32-25(36)14-4-7-17(18(9-14)37-2)21-22-23(28)29-11-19(27)34(22)24(31-21)15-3-5-16-6-8-20(35)33(16)12-15/h4,7,9-11,15-16H,3,5-6,8,12H2,1-2H3,(H2,28,29)(H,30,32,36)/t15-,16+/m1/s1.
What are the key properties of 4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide?
4-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 552.06 g/mol, XLogP of 4.53, 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-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]-5-chloroimidazo[1,5-a]pyrazin-1-yl]-3-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 90283830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).