[(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

C18H26N4O2 — CID 125418609

IUPAC[(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
SMILESCC(C)N1CC2(CN(C(=O)c3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1
InChIInChI=1S/C18H26N4O2/c1-13(2)21-11-18(12-21)10-20(8-15-6-16(23)9-22(15)18)17(24)14-4-3-5-19-7-14/h3-5,7,13,15-16,23H,6,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyVWIFXEMMPSJVOM-JKSUJKDBSA-N
MW330.43 g/mol
LogP0.44
Rot. Bonds2

About [(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

[(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 (PubChem CID 125418609) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID125418609
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name[(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
SMILESCC(C)N1CC2(CN(C(=O)c3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1
InChIInChI=1S/C18H26N4O2/c1-13(2)21-11-18(12-21)10-20(8-15-6-16(23)9-22(15)18)17(24)14-4-3-5-19-7-14/h3-5,7,13,15-16,23H,6,8-12H2,1-2H3/t15-,16+/m0/s1
InChIKeyVWIFXEMMPSJVOM-JKSUJKDBSA-N
XLogP0.44
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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,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
[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
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,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
[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
[(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
[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
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
[4-(1-hydroxypropyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 112537616
S-[1-(pyridine-3-carbonyl)azetidin-3-yl] ethanethioate
CID 86242952

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)N1CC2(CN(C(=O)c3cccnc3)C[C@@H]3C[C@@H](O)CN32)C1.
What is the InChIKey of [(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?
The InChIKey is VWIFXEMMPSJVOM-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-13(2)21-11-18(12-21)10-20(8-15-6-16(23)9-22(15)18)17(24)14-4-3-5-19-7-14/h3-5,7,13,15-16,23H,6,8-12H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 330.43 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 125418609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).