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

C26H29N3O6 — CID 163009071

IUPACmethyl 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
SMILESCOC(=O)c1cccc(C(=O)N2CC3CC(O)CN3C3(CN(Cc4ccc5c(c4)OCO5)C3)C2)c1
InChIInChI=1S/C26H29N3O6/c1-33-25(32)19-4-2-3-18(8-19)24(31)28-11-20-9-21(30)12-29(20)26(15-28)13-27(14-26)10-17-5-6-22-23(7-17)35-16-34-22/h2-8,20-21,30H,9-16H2,1H3
InChIKeySFHBAYQVYKTDMC-UHFFFAOYSA-N
MW479.53 g/mol
LogP1.35
Rot. Bonds4

About 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

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 (PubChem CID 163009071) has the molecular formula C26H29N3O6 and a molecular weight of 479.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID163009071
Molecular FormulaC26H29N3O6
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Namemethyl 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
SMILESCOC(=O)c1cccc(C(=O)N2CC3CC(O)CN3C3(CN(Cc4ccc5c(c4)OCO5)C3)C2)c1
InChIInChI=1S/C26H29N3O6/c1-33-25(32)19-4-2-3-18(8-19)24(31)28-11-20-9-21(30)12-29(20)26(15-28)13-27(14-26)10-17-5-6-22-23(7-17)35-16-34-22/h2-8,20-21,30H,9-16H2,1H3
InChIKeySFHBAYQVYKTDMC-UHFFFAOYSA-N
XLogP1.35
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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-(2-benzyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-carbonyl)benzoate
CID 162800068
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
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
[(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
1-[(7R,8aR)-2-benzoyl-7-hydroxyspiro[1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1'-yl]-2-methylpropan-1-one
CID 125417785
methyl 3-[7-(1,3-benzodioxol-5-ylmethyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]benzoate
CID 24735090
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
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(3-methoxybenzoyl)piperidin-4-yl]methanone
CID 126059083
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-(4-methylphenoxy)phenyl]methanone
CID 58990175

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1cccc(C(=O)N2CC3CC(O)CN3C3(CN(Cc4ccc5c(c4)OCO5)C3)C2)c1.
What is the InChIKey of 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?
The InChIKey is SFHBAYQVYKTDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O6/c1-33-25(32)19-4-2-3-18(8-19)24(31)28-11-20-9-21(30)12-29(20)26(15-28)13-27(14-26)10-17-5-6-22-23(7-17)35-16-34-22/h2-8,20-21,30H,9-16H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 479.53 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163009071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).