[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone

C17H24N4O2 — CID 125418475

IUPAC[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
SMILESCCN1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12
InChIInChI=1S/C17H24N4O2/c1-2-19-10-17(11-19)12-20(8-14-6-15(22)9-21(14)17)16(23)13-4-3-5-18-7-13/h3-5,7,14-15,22H,2,6,8-12H2,1H3/t14-,15-/m1/s1
InChIKeyUIFRMHJCCKYFBF-HUUCEWRRSA-N
MW316.40 g/mol
LogP0.05
Rot. Bonds2

About [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone

[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone (PubChem CID 125418475) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
PubChem CID125418475
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
SMILESCCN1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12
InChIInChI=1S/C17H24N4O2/c1-2-19-10-17(11-19)12-20(8-14-6-15(22)9-21(14)17)16(23)13-4-3-5-18-7-13/h3-5,7,14-15,22H,2,6,8-12H2,1H3/t14-,15-/m1/s1
InChIKeyUIFRMHJCCKYFBF-HUUCEWRRSA-N
XLogP0.05
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone with MolForge

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Related Compounds

(7-hydroxy-1'-propan-2-ylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-pyridin-3-ylmethanone
CID 162913241
[(7R,8aS)-7-hydroxy-1'-propan-2-ylspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125418609
[7-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162908514
[(7R,8aR)-7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 125417793
[1'-[(3-chlorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162839422
[7-hydroxy-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162800115
N-[3-[(7R,8aR)-7-hydroxy-1'-(pyridine-3-carbonyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
CID 125416795
1-[(7R,8aS)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]ethanone
CID 125417832
1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
CID 125417785
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
1'-cyclopentyl-2-(pyridin-3-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 162799350
(7R,8aS)-1'-cyclobutyl-2-(pyridin-3-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418176

Frequently Asked Questions

What is the IUPAC name of [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone (CID 125418475) is [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone is CCN1CC2(C1)CN(C(=O)c1cccnc1)C[C@H]1C[C@@H](O)CN12.
What is the InChIKey of [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
The InChIKey is UIFRMHJCCKYFBF-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-19-10-17(11-19)12-20(8-14-6-15(22)9-21(14)17)16(23)13-4-3-5-18-7-13/h3-5,7,14-15,22H,2,6,8-12H2,1H3/t14-,15-/m1/s1.
What are the key properties of [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone?
[(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone has a molecular weight of 316.40 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8aR)-1'-ethyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 125418475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).