1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

C21H33N3O2 — CID 162800128

IUPAC1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESCOc1ccc(CN2CC3(CN(CC(C)C)CC4CC(O)CN43)C2)cc1
InChIInChI=1S/C21H33N3O2/c1-16(2)9-22-11-18-8-19(25)12-24(18)21(13-22)14-23(15-21)10-17-4-6-20(26-3)7-5-17/h4-7,16,18-19,25H,8-15H2,1-3H3
InChIKeyAYGXOEVPWVETGM-UHFFFAOYSA-N
MW359.51 g/mol
LogP1.66
Rot. Bonds5

About 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (PubChem CID 162800128) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.

Molecular Properties

Compound Name1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
PubChem CID162800128
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESCOc1ccc(CN2CC3(CN(CC(C)C)CC4CC(O)CN43)C2)cc1
InChIInChI=1S/C21H33N3O2/c1-16(2)9-22-11-18-8-19(25)12-24(18)21(13-22)14-23(15-21)10-17-4-6-20(26-3)7-5-17/h4-7,16,18-19,25H,8-15H2,1-3H3
InChIKeyAYGXOEVPWVETGM-UHFFFAOYSA-N
XLogP1.66
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol with MolForge

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Related Compounds

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
[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,8aS)-2-benzyl-1'-[(2-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418448
(7R,8aS)-2-(2-methylpropyl)-1'-(oxan-4-yl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125417865
1-[(7R,8aR)-7-hydroxy-1'-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-2-methylpropan-1-one
CID 125417519
(7R,8aR)-2-benzyl-1'-[(2-fluorophenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125416784
1-[(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]ethanone
CID 125416830
1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 121207278
(3R)-1-[(4-methoxyphenyl)methyl]-4,4-dimethylpyrrolidin-3-ol
CID 129349125
2-(2-phenylethyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 162800062
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
methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate
CID 162800068

Frequently Asked Questions

What is the IUPAC name of 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The IUPAC name of 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (CID 162800128) is 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.
What is the SMILES notation for 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The canonical SMILES for 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is COc1ccc(CN2CC3(CN(CC(C)C)CC4CC(O)CN43)C2)cc1.
What is the InChIKey of 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The InChIKey is AYGXOEVPWVETGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-16(2)9-22-11-18-8-19(25)12-24(18)21(13-22)14-23(15-21)10-17-4-6-20(26-3)7-5-17/h4-7,16,18-19,25H,8-15H2,1-3H3.
What are the key properties of 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol has a molecular weight of 359.51 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(4-methoxyphenyl)methyl]-2-(2-methylpropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is sourced from PubChem (CID 162800128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).