1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one

C21H29N3O3 — CID 125418774

IUPAC1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(C(=O)Cc3ccccc3)C2)C1
InChIInChI=1S/C21H29N3O3/c1-15(2)20(27)22-10-17-9-18(25)11-24(17)21(12-22)13-23(14-21)19(26)8-16-6-4-3-5-7-16/h3-7,15,17-18,25H,8-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyZLSZGOXVOIRTDI-QZTJIDSGSA-N
MW371.48 g/mol
LogP0.74
Rot. Bonds3

About 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one

1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one (PubChem CID 125418774) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
PubChem CID125418774
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(C(=O)Cc3ccccc3)C2)C1
InChIInChI=1S/C21H29N3O3/c1-15(2)20(27)22-10-17-9-18(25)11-24(17)21(12-22)13-23(14-21)19(26)8-16-6-4-3-5-7-16/h3-7,15,17-18,25H,8-14H2,1-2H3/t17-,18-/m1/s1
InChIKeyZLSZGOXVOIRTDI-QZTJIDSGSA-N
XLogP0.74
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(7R,8aS)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 125417238
1-(1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl)-2-phenylethanone
CID 162822732
1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-hydroxypropan-1-one
CID 125416802
1-[(7R,8aS)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-phenylethanone
CID 125418692
N-[3-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-3-oxopropyl]acetamide
CID 125416790
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-[(7R,8aR)-1'-[(2-fluorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 125418597
1-[7-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-phenylethanone
CID 162799586
1-[(7R,8aR)-1'-acetyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417817
1-[(7R,8aS)-1'-(1-acetylpiperidin-4-yl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125418557
(7R,8aR)-1',2-bis(2-phenylethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418789
1-(3,3-difluoroazetidin-1-yl)-2-phenylethanone
CID 141369177

Frequently Asked Questions

What is the IUPAC name of 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one (CID 125418774) is 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one is CC(C)C(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(C(=O)Cc3ccccc3)C2)C1.
What is the InChIKey of 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
The InChIKey is ZLSZGOXVOIRTDI-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-15(2)20(27)22-10-17-9-18(25)11-24(17)21(12-22)13-23(14-21)19(26)8-16-6-4-3-5-7-16/h3-7,15,17-18,25H,8-14H2,1-2H3/t17-,18-/m1/s1.
What are the key properties of 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one?
1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one has a molecular weight of 371.48 g/mol, XLogP of 0.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R,8aR)-7-hydroxy-1'-(2-phenylacetyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one is sourced from PubChem (CID 125418774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).