(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

C23H26N2O4 — CID 91916057

IUPAC(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOc1ccc(CN2C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3C2)c(OC)c1
InChIInChI=1S/C23H26N2O4/c1-28-18-9-8-17(21(12-18)29-2)13-24-14-19-20(15-24)23(27)25(22(19)26)11-10-16-6-4-3-5-7-16/h3-9,12,19-20H,10-11,13-15H2,1-2H3/t19-,20+
InChIKeyGBWOCNIPYLXXAQ-BGYRXZFFSA-N
MW394.47 g/mol
LogP2.36
Rot. Bonds7

About (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione

(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 91916057) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID91916057
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCOc1ccc(CN2C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3C2)c(OC)c1
InChIInChI=1S/C23H26N2O4/c1-28-18-9-8-17(21(12-18)29-2)13-24-14-19-20(15-24)23(27)25(22(19)26)11-10-16-6-4-3-5-7-16/h3-9,12,19-20H,10-11,13-15H2,1-2H3/t19-,20+
InChIKeyGBWOCNIPYLXXAQ-BGYRXZFFSA-N
XLogP2.36
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,6aR)-2-benzyl-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916070
(3aR,6aS)-2-[(2-chlorophenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916053
(3S,4R)-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770144
(4aS,7aR)-1,4-dibenzyl-6-[(2,4-dimethoxyphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine
CID 156519943
(3aS,6aR)-2-(1H-indol-3-ylmethyl)-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91916068
(2S)-2-benzyl-4-[(2,4-dimethoxyphenyl)methyl]morpholine
CID 29024699
(3S,4S)-4-(dibenzylamino)-1-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-2-one
CID 169259692
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763
1-(1-benzylpiperidin-4-yl)-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 4999960
(3S,4R)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344014
[1-[(2-methoxy-4-phenylmethoxyphenyl)methyl]azetidin-3-yl]methanediol
CID 91478879

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione (CID 91916057) is (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is COc1ccc(CN2C[C@@H]3C(=O)N(CCc4ccccc4)C(=O)[C@@H]3C2)c(OC)c1.
What is the InChIKey of (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is GBWOCNIPYLXXAQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-18-9-8-17(21(12-18)29-2)13-24-14-19-20(15-24)23(27)25(22(19)26)11-10-16-6-4-3-5-7-16/h3-9,12,19-20H,10-11,13-15H2,1-2H3/t19-,20+.
What are the key properties of (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione?
(3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 394.47 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2,4-dimethoxyphenyl)methyl]-5-(2-phenylethyl)-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 91916057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).