2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide

C20H25N7O2 — CID 154820805

IUPAC2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CN2C[C@H](n3ccnc3-c3cnn4cccnc34)C[C@H]2CO1
InChIInChI=1S/C20H25N7O2/c1-24(2)18(28)9-16-12-25-11-14(8-15(25)13-29-16)26-7-5-22-19(26)17-10-23-27-6-3-4-21-20(17)27/h3-7,10,14-16H,8-9,11-13H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyRHXCWRUBXAPBJM-PMPSAXMXSA-N
MW395.47 g/mol
LogP1.09
Rot. Bonds4

About 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide

2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide (PubChem CID 154820805) has the molecular formula C20H25N7O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
PubChem CID154820805
Molecular FormulaC20H25N7O2
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Name2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@H]1CN2C[C@H](n3ccnc3-c3cnn4cccnc34)C[C@H]2CO1
InChIInChI=1S/C20H25N7O2/c1-24(2)18(28)9-16-12-25-11-14(8-15(25)13-29-16)26-7-5-22-19(26)17-10-23-27-6-3-4-21-20(17)27/h3-7,10,14-16H,8-9,11-13H2,1-2H3/t14-,15+,16+/m1/s1
InChIKeyRHXCWRUBXAPBJM-PMPSAXMXSA-N
XLogP1.09
TPSA80.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 155495136
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylpyridine-3-carboxamide
CID 155492504
2-[(3S,7R,8aS)-7-[2-[4-(dimethylamino)phenyl]imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155937924
2-[(3S,7S,8aS)-7-[2-(1H-imidazol-5-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155504930
2-[(3S,7S,8aS)-7-[2-(3-propan-2-ylimidazol-4-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155940400
2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-imidazol-2-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155910278
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-pyridin-3-ylpropanamide
CID 155499779
2-[(3S,7S,8aS)-7-(2-pyrazolo[1,5-a]pyridin-7-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 154816489
N-[(3S,7S,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(dimethylamino)benzamide
CID 155493360
2-[(3S,7R,8aS)-7-[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol;formic acid
CID 155940942
2-[(3S,7S,8aS)-7-(thieno[2,3-d]pyrimidin-4-ylamino)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide
CID 155500194
2-[(3S,7S,8aS)-7-[2-(5-methyl-1H-pyrazol-3-yl)imidazol-1-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]ethanol
CID 155501262

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide (CID 154820805) is 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@H]1CN2C[C@H](n3ccnc3-c3cnn4cccnc34)C[C@H]2CO1.
What is the InChIKey of 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
The InChIKey is RHXCWRUBXAPBJM-PMPSAXMXSA-N. The full InChI is InChI=1S/C20H25N7O2/c1-24(2)18(28)9-16-12-25-11-14(8-15(25)13-29-16)26-7-5-22-19(26)17-10-23-27-6-3-4-21-20(17)27/h3-7,10,14-16H,8-9,11-13H2,1-2H3/t14-,15+,16+/m1/s1.
What are the key properties of 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide?
2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide has a molecular weight of 395.47 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,7R,8aS)-7-(2-pyrazolo[1,5-a]pyrimidin-3-ylimidazol-1-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 154820805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).