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

C24H29N3O3 — CID 125417135

IUPAC3-[[(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
SMILESO=C(O)c1cccc(CN2CC3(CN(Cc4ccccc4)C[C@H]4C[C@@H](O)CN43)C2)c1
InChIInChI=1S/C24H29N3O3/c28-22-10-21-13-25(11-18-5-2-1-3-6-18)15-24(27(21)14-22)16-26(17-24)12-19-7-4-8-20(9-19)23(29)30/h1-9,21-22,28H,10-17H2,(H,29,30)/t21-,22-/m1/s1
InChIKeyDZOUSXMSCQVQCX-FGZHOGPDSA-N
MW407.51 g/mol
LogP1.89
Rot. Bonds5

About 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

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 (PubChem CID 125417135) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID125417135
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-[[(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
SMILESO=C(O)c1cccc(CN2CC3(CN(Cc4ccccc4)C[C@H]4C[C@@H](O)CN43)C2)c1
InChIInChI=1S/C24H29N3O3/c28-22-10-21-13-25(11-18-5-2-1-3-6-18)15-24(27(21)14-22)16-26(17-24)12-19-7-4-8-20(9-19)23(29)30/h1-9,21-22,28H,10-17H2,(H,29,30)/t21-,22-/m1/s1
InChIKeyDZOUSXMSCQVQCX-FGZHOGPDSA-N
XLogP1.89
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(7R,8aS)-7-hydroxy-1'-(3-hydroxypropanoyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 155979002
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
2-benzyl-1'-(cyclopropylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 163075788
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,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
methyl 3-[[(7R,8aS)-7-hydroxy-2-(3-hydroxypropyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]methyl]benzoate
CID 125418507
(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
methyl 3-[[(7R,8aS)-1'-cyclohexyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
CID 125418758
(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
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
methyl 3-[[1'-(4,4-difluorocyclohexyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
CID 162799611
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)c1cccc(CN2CC3(CN(Cc4ccccc4)C[C@H]4C[C@@H](O)CN43)C2)c1.
What is the InChIKey of 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?
The InChIKey is DZOUSXMSCQVQCX-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-22-10-21-13-25(11-18-5-2-1-3-6-18)15-24(27(21)14-22)16-26(17-24)12-19-7-4-8-20(9-19)23(29)30/h1-9,21-22,28H,10-17H2,(H,29,30)/t21-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 407.51 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 125417135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).