methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate

C25H29N3O4 — CID 162800068

IUPACmethyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CC3(CN(Cc4ccccc4)CC4CC(O)CN43)C2)c1
InChIInChI=1S/C25H29N3O4/c1-32-24(31)20-9-5-8-19(10-20)23(30)27-16-25(17-27)15-26(12-18-6-3-2-4-7-18)13-21-11-22(29)14-28(21)25/h2-10,21-22,29H,11-17H2,1H3
InChIKeyAGMFNGGUXOBIJE-UHFFFAOYSA-N
MW435.52 g/mol
LogP1.62
Rot. Bonds4

About methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate

methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate (PubChem CID 162800068) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate
PubChem CID162800068
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Namemethyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CC3(CN(Cc4ccccc4)CC4CC(O)CN43)C2)c1
InChIInChI=1S/C25H29N3O4/c1-32-24(31)20-9-5-8-19(10-20)23(30)27-16-25(17-27)15-26(12-18-6-3-2-4-7-18)13-21-11-22(29)14-28(21)25/h2-10,21-22,29H,11-17H2,1H3
InChIKeyAGMFNGGUXOBIJE-UHFFFAOYSA-N
XLogP1.62
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
methyl 3-[1'-(1,3-benzodioxol-5-ylmethyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-carbonyl]benzoate
CID 163009071
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
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
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'-(4,4-difluorocyclohexyl)-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-2-yl]methyl]benzoate
CID 162799611
1-[(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
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
2-benzyl-1'-(cyclopropylmethyl)spiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-7-ol
CID 163075788
[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
[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

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate?
The IUPAC name of 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) is methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate.
What is the SMILES notation for methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate?
The canonical SMILES for methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate is COC(=O)c1cccc(C(=O)N2CC3(CN(Cc4ccccc4)CC4CC(O)CN43)C2)c1.
What is the InChIKey of methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate?
The InChIKey is AGMFNGGUXOBIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-32-24(31)20-9-5-8-19(10-20)23(30)27-16-25(17-27)15-26(12-18-6-3-2-4-7-18)13-21-11-22(29)14-28(21)25/h2-10,21-22,29H,11-17H2,1H3.
What are the key properties of methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate?
methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate has a molecular weight of 435.52 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate is sourced from PubChem (CID 162800068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).