[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

C22H25ClN4O2 — CID 162839422

IUPAC[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
SMILESO=C(c1cccnc1)N1CC2CC(O)CN2C2(CN(Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C22H25ClN4O2/c23-18-5-1-3-16(7-18)10-25-13-22(14-25)15-26(11-19-8-20(28)12-27(19)22)21(29)17-4-2-6-24-9-17/h1-7,9,19-20,28H,8,10-15H2
InChIKeyVNEYEPXMYHNZLT-UHFFFAOYSA-N
MW412.92 g/mol
LogP1.88
Rot. Bonds3

About [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

[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 (PubChem CID 162839422) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID162839422
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name[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
SMILESO=C(c1cccnc1)N1CC2CC(O)CN2C2(CN(Cc3cccc(Cl)c3)C2)C1
InChIInChI=1S/C22H25ClN4O2/c23-18-5-1-3-16(7-18)10-25-13-22(14-25)15-26(11-19-8-20(28)12-27(19)22)21(29)17-4-2-6-24-9-17/h1-7,9,19-20,28H,8,10-15H2
InChIKeyVNEYEPXMYHNZLT-UHFFFAOYSA-N
XLogP1.88
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-methoxyphenyl)methyl]spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]-pyridin-3-ylmethanone
CID 162908514
[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
[(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'-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
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
methyl 3-[1'-[(4-fluorophenyl)methyl]-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-carbonyl]benzoate
CID 162905894
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
(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
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
(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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(c1cccnc1)N1CC2CC(O)CN2C2(CN(Cc3cccc(Cl)c3)C2)C1.
What is the InChIKey of [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?
The InChIKey is VNEYEPXMYHNZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c23-18-5-1-3-16(7-18)10-25-13-22(14-25)15-26(11-19-8-20(28)12-27(19)22)21(29)17-4-2-6-24-9-17/h1-7,9,19-20,28H,8,10-15H2.
What are the key properties of [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?
[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 has a molecular weight of 412.92 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 162839422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).