(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one

C16H19ClN4O — CID 121456376

IUPAC(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC1(C)C[C@@H]2CC[C@@H](c3ncc4c(Cl)nccn34)CN2C1=O
InChIInChI=1S/C16H19ClN4O/c1-16(2)7-11-4-3-10(9-21(11)15(16)22)14-19-8-12-13(17)18-5-6-20(12)14/h5-6,8,10-11H,3-4,7,9H2,1-2H3/t10-,11+/m1/s1
InChIKeyXYLWPGZNWSGLLL-MNOVXSKESA-N
MW318.81 g/mol
LogP2.89
Rot. Bonds1

About (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one

(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one (PubChem CID 121456376) has the molecular formula C16H19ClN4O and a molecular weight of 318.81 g/mol. Its IUPAC name is (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one.

Molecular Properties

Compound Name(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
PubChem CID121456376
Molecular FormulaC16H19ClN4O
Molecular Weight318.81 g/mol
Exact Mass318.12
IUPAC Name(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one
SMILESCC1(C)C[C@@H]2CC[C@@H](c3ncc4c(Cl)nccn34)CN2C1=O
InChIInChI=1S/C16H19ClN4O/c1-16(2)7-11-4-3-10(9-21(11)15(16)22)14-19-8-12-13(17)18-5-6-20(12)14/h5-6,8,10-11H,3-4,7,9H2,1-2H3/t10-,11+/m1/s1
InChIKeyXYLWPGZNWSGLLL-MNOVXSKESA-N
XLogP2.89
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.81
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The IUPAC name of (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one (CID 121456376) is (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one.
What is the SMILES notation for (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The canonical SMILES for (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one is CC1(C)C[C@@H]2CC[C@@H](c3ncc4c(Cl)nccn34)CN2C1=O.
What is the InChIKey of (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
The InChIKey is XYLWPGZNWSGLLL-MNOVXSKESA-N. The full InChI is InChI=1S/C16H19ClN4O/c1-16(2)7-11-4-3-10(9-21(11)15(16)22)14-19-8-12-13(17)18-5-6-20(12)14/h5-6,8,10-11H,3-4,7,9H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one?
(6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one has a molecular weight of 318.81 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-(8-chloroimidazo[1,5-a]pyrazin-3-yl)-2,2-dimethyl-1,5,6,7,8,8a-hexahydroindolizin-3-one is sourced from PubChem (CID 121456376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).