(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

C22H28N4O — CID 125418490

IUPAC(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESO[C@@H]1C[C@@H]2CN(Cc3ccccc3)CC3(CN(Cc4ccccn4)C3)N2C1
InChIInChI=1S/C22H28N4O/c27-21-10-20-13-24(11-18-6-2-1-3-7-18)15-22(26(20)14-21)16-25(17-22)12-19-8-4-5-9-23-19/h1-9,20-21,27H,10-17H2/t20-,21-/m1/s1
InChIKeyUOAUXLAXILLJDA-NHCUHLMSSA-N
MW364.49 g/mol
LogP1.59
Rot. Bonds4

About (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol

(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (PubChem CID 125418490) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.

Molecular Properties

Compound Name(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
PubChem CID125418490
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
SMILESO[C@@H]1C[C@@H]2CN(Cc3ccccc3)CC3(CN(Cc4ccccn4)C3)N2C1
InChIInChI=1S/C22H28N4O/c27-21-10-20-13-24(11-18-6-2-1-3-7-18)15-22(26(20)14-21)16-25(17-22)12-19-8-4-5-9-23-19/h1-9,20-21,27H,10-17H2/t20-,21-/m1/s1
InChIKeyUOAUXLAXILLJDA-NHCUHLMSSA-N
XLogP1.59
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzyl-1'-(cyclopropylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 163075788
(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
3-[[(7R,8aR)-2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoic acid
CID 125417135
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
(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-phenylethyl)-1'-(1,3-thiazol-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125417566
(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
(7R,8aS)-2-benzyl-7-hydroxy-1'-(pyridin-2-ylmethyl)spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
CID 100609715
(7R,8aS)-2-(pyridin-3-ylmethyl)-1'-[[4-(trifluoromethyl)phenyl]methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 125418664
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
(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
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

Frequently Asked Questions

What is the IUPAC name of (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The IUPAC name of (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol (CID 125418490) is (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol.
What is the SMILES notation for (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The canonical SMILES for (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is O[C@@H]1C[C@@H]2CN(Cc3ccccc3)CC3(CN(Cc4ccccn4)C3)N2C1.
What is the InChIKey of (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
The InChIKey is UOAUXLAXILLJDA-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H28N4O/c27-21-10-20-13-24(11-18-6-2-1-3-7-18)15-22(26(20)14-21)16-25(17-22)12-19-8-4-5-9-23-19/h1-9,20-21,27H,10-17H2/t20-,21-/m1/s1.
What are the key properties of (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol?
(7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol has a molecular weight of 364.49 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR)-2-benzyl-1'-(pyridin-2-ylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol is sourced from PubChem (CID 125418490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).