2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine

C15H27N5O3S — CID 125256945

IUPAC2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1
InChIInChI=1S/C15H27N5O3S/c1-17(2)6-7-23-14-8-13-9-20(5-4-19(13)10-14)24(21,22)15-11-18(3)12-16-15/h11-14H,4-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyYOCXRXFXIUKFMR-ZIAGYGMSSA-N
MW357.48 g/mol
LogP-0.55
Rot. Bonds6

About 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine

2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine (PubChem CID 125256945) has the molecular formula C15H27N5O3S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
PubChem CID125256945
Molecular FormulaC15H27N5O3S
Molecular Weight357.48 g/mol
Exact Mass357.18
IUPAC Name2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine
SMILESCN(C)CCO[C@@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1
InChIInChI=1S/C15H27N5O3S/c1-17(2)6-7-23-14-8-13-9-20(5-4-19(13)10-14)24(21,22)15-11-18(3)12-16-15/h11-14H,4-10H2,1-3H3/t13-,14-/m1/s1
InChIKeyYOCXRXFXIUKFMR-ZIAGYGMSSA-N
XLogP-0.55
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine (CID 125256945) is 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine is CN(C)CCO[C@@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1.
What is the InChIKey of 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is YOCXRXFXIUKFMR-ZIAGYGMSSA-N. The full InChI is InChI=1S/C15H27N5O3S/c1-17(2)6-7-23-14-8-13-9-20(5-4-19(13)10-14)24(21,22)15-11-18(3)12-16-15/h11-14H,4-10H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine?
2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 357.48 g/mol, XLogP of -0.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7R,8aR)-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 125256945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).