2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide

C17H28N4O2 — CID 125214227

IUPAC2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1C[C@@H]2CN(Cc3cccn3C)CCN2C1
InChIInChI=1S/C17H28N4O2/c1-18(2)17(22)13-23-16-9-15-11-20(7-8-21(15)12-16)10-14-5-4-6-19(14)3/h4-6,15-16H,7-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyDZRAOEDKDJEWIL-CVEARBPZSA-N
MW320.44 g/mol
LogP0.39
Rot. Bonds5

About 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide

2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide (PubChem CID 125214227) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide
PubChem CID125214227
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CO[C@H]1C[C@@H]2CN(Cc3cccn3C)CCN2C1
InChIInChI=1S/C17H28N4O2/c1-18(2)17(22)13-23-16-9-15-11-20(7-8-21(15)12-16)10-14-5-4-6-19(14)3/h4-6,15-16H,7-13H2,1-3H3/t15-,16+/m1/s1
InChIKeyDZRAOEDKDJEWIL-CVEARBPZSA-N
XLogP0.39
TPSA40.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide (CID 125214227) is 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide is CN(C)C(=O)CO[C@H]1C[C@@H]2CN(Cc3cccn3C)CCN2C1.
What is the InChIKey of 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide?
The InChIKey is DZRAOEDKDJEWIL-CVEARBPZSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-18(2)17(22)13-23-16-9-15-11-20(7-8-21(15)12-16)10-14-5-4-6-19(14)3/h4-6,15-16H,7-13H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide?
2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide has a molecular weight of 320.44 g/mol, XLogP of 0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(7S,8aR)-2-[(1-methylpyrrol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]oxy]-N,N-dimethylacetamide is sourced from PubChem (CID 125214227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).