(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine

C29H35N3O2 — CID 156519943

IUPAC(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
SMILESCOc1ccc(CN2C[C@@H]3[C@H](C2)N(Cc2ccccc2)CCN3Cc2ccccc2)c(OC)c1
InChIInChI=1S/C29H35N3O2/c1-33-26-14-13-25(29(17-26)34-2)20-30-21-27-28(22-30)32(19-24-11-7-4-8-12-24)16-15-31(27)18-23-9-5-3-6-10-23/h3-14,17,27-28H,15-16,18-22H2,1-2H3/t27-,28+
InChIKeyYIHZHVXSEFFXEW-HNRBIFIRSA-N
MW457.62 g/mol
LogP4.27
Rot. Bonds8

About (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine

(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine (PubChem CID 156519943) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine.

Molecular Properties

Compound Name(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
PubChem CID156519943
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
SMILESCOc1ccc(CN2C[C@@H]3[C@H](C2)N(Cc2ccccc2)CCN3Cc2ccccc2)c(OC)c1
InChIInChI=1S/C29H35N3O2/c1-33-26-14-13-25(29(17-26)34-2)20-30-21-27-28(22-30)32(19-24-11-7-4-8-12-24)16-15-31(27)18-23-9-5-3-6-10-23/h3-14,17,27-28H,15-16,18-22H2,1-2H3/t27-,28+
InChIKeyYIHZHVXSEFFXEW-HNRBIFIRSA-N
XLogP4.27
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine with MolForge

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Related Compounds

1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
(1S,4S,7R)-2-benzyl-N-[(2,4-dimethoxyphenyl)methyl]-2-azabicyclo[2.2.1]heptan-7-amine
CID 126505639
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
(2S)-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]morpholine
CID 29024699
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916057
1-(2,3-dihydro-1H-inden-2-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 74246127
[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
CID 91478879
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
2-[(2,4-dimethoxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 791234
(2R)-4-[(2,4-dimethoxyphenyl)methyl]-2-(4-phenylmethoxyphenyl)morpholine
CID 67352745
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine?
The IUPAC name of (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine (CID 156519943) is (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine.
What is the SMILES notation for (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine?
The canonical SMILES for (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine is COc1ccc(CN2C[C@@H]3[C@H](C2)N(Cc2ccccc2)CCN3Cc2ccccc2)c(OC)c1.
What is the InChIKey of (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine?
The InChIKey is YIHZHVXSEFFXEW-HNRBIFIRSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-33-26-14-13-25(29(17-26)34-2)20-30-21-27-28(22-30)32(19-24-11-7-4-8-12-24)16-15-31(27)18-23-9-5-3-6-10-23/h3-14,17,27-28H,15-16,18-22H2,1-2H3/t27-,28+.
What are the key properties of (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine?
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine has a molecular weight of 457.62 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine is sourced from PubChem (CID 156519943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).