4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

C41H55N5 — CID 162049385

IUPAC4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCc1ccc(N2C[C@]3(C)CN(CCCC#N)C[C@]3(C)C2)cc1.Cc1ccc(N2C[C@]3(C)CN(Cc4ccccc4)C[C@]3(C)C2)cc1
InChIInChI=1S/C22H28N2.C19H27N3/c1-18-9-11-20(12-10-18)24-16-21(2)14-23(15-22(21,3)17-24)13-19-7-5-4-6-8-19;1-16-6-8-17(9-7-16)22-14-18(2)12-21(11-5-4-10-20)13-19(18,3)15-22/h4-12H,13-17H2,1-3H3;6-9H,4-5,11-15H2,1-3H3/t21-,22+;18-,19+
InChIKeyYYIQLTFCTAPDFD-YXXSJLMQSA-N
MW617.93 g/mol
LogP7.79
Rot. Bonds7

About 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole

4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (PubChem CID 162049385) has the molecular formula C41H55N5 and a molecular weight of 617.93 g/mol. Its IUPAC name is 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
PubChem CID162049385
Molecular FormulaC41H55N5
Molecular Weight617.93 g/mol
Exact Mass617.45
IUPAC Name4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole
SMILESCc1ccc(N2C[C@]3(C)CN(CCCC#N)C[C@]3(C)C2)cc1.Cc1ccc(N2C[C@]3(C)CN(Cc4ccccc4)C[C@]3(C)C2)cc1
InChIInChI=1S/C22H28N2.C19H27N3/c1-18-9-11-20(12-10-18)24-16-21(2)14-23(15-22(21,3)17-24)13-19-7-5-4-6-8-19;1-16-6-8-17(9-7-16)22-14-18(2)12-21(11-5-4-10-20)13-19(18,3)15-22/h4-12H,13-17H2,1-3H3;6-9H,4-5,11-15H2,1-3H3/t21-,22+;18-,19+
InChIKeyYYIQLTFCTAPDFD-YXXSJLMQSA-N
XLogP7.79
TPSA36.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.93
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

4-[(3aS,6aR)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
CID 162049386
4-[(3aS,6aR)-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-3a,6a-dimethyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile
CID 153372262
4-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]butanenitrile
CID 71866270
[1-benzyl-4-(hydroxymethyl)-3,4-dimethylpyrrolidin-3-yl]methanol
CID 72620554
1-benzyl-3-chloro-3-(1-chloroethyl)azetidine
CID 102361732
3-(4-benzyl-1,4-diazepan-1-yl)propanenitrile
CID 131217924
1'-benzyl-5,11-bis(4-methylphenyl)-8-selanylidenespiro[3,5,7,11-tetrazatricyclo[7.3.1.02,7]tridec-2-ene-13,4'-piperidine]-1,9-dicarbonitrile
CID 45032080
1-benzyl-3-methylazetidin-3-ol;hydrochloride
CID 155289836
4-[[4-(4-methylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]butanenitrile
CID 40559918
4-benzyl-1-methylpiperazine-2,2,6,6-tetrol
CID 129179319
2-(1-benzyl-4-methylpiperidin-4-yl)acetonitrile;ethane
CID 145395092
2-[(4-benzylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 7463593

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole (CID 162049385) is 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is Cc1ccc(N2C[C@]3(C)CN(CCCC#N)C[C@]3(C)C2)cc1.Cc1ccc(N2C[C@]3(C)CN(Cc4ccccc4)C[C@]3(C)C2)cc1.
What is the InChIKey of 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
The InChIKey is YYIQLTFCTAPDFD-YXXSJLMQSA-N. The full InChI is InChI=1S/C22H28N2.C19H27N3/c1-18-9-11-20(12-10-18)24-16-21(2)14-23(15-22(21,3)17-24)13-19-7-5-4-6-8-19;1-16-6-8-17(9-7-16)22-14-18(2)12-21(11-5-4-10-20)13-19(18,3)15-22/h4-12H,13-17H2,1-3H3;6-9H,4-5,11-15H2,1-3H3/t21-,22+;18-,19+.
What are the key properties of 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole?
4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole has a molecular weight of 617.93 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,6aS)-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]butanenitrile;(3aR,6aS)-2-benzyl-3a,6a-dimethyl-5-(4-methylphenyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 162049385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).