5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

C28H29N3O4 — CID 3695304

IUPAC5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1
InChIInChI=1S/C28H29N3O4/c29-16-19-11-13-21(14-12-19)24-22-23(26(33)31(25(22)32)17-20-9-5-2-6-10-20)28(30-24,27(34)35)15-18-7-3-1-4-8-18/h2,5-6,9-14,18,22-24,30H,1,3-4,7-8,15,17H2,(H,34,35)
InChIKeyKBDUPPKPTCPDRH-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.80
Rot. Bonds6

About 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid

5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (PubChem CID 3695304) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
PubChem CID3695304
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1
InChIInChI=1S/C28H29N3O4/c29-16-19-11-13-21(14-12-19)24-22-23(26(33)31(25(22)32)17-20-9-5-2-6-10-20)28(30-24,27(34)35)15-18-7-3-1-4-8-18/h2,5-6,9-14,18,22-24,30H,1,3-4,7-8,15,17H2,(H,34,35)
InChIKeyKBDUPPKPTCPDRH-UHFFFAOYSA-N
XLogP3.80
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 5019796
5-benzyl-3-(carboxymethyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3736004
5-benzyl-3-(cyclohexylmethyl)-4,6-dioxo-1-thiophen-2-yl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3713499
5-(4-acetylphenyl)-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3695282
5-benzyl-3-(carboxymethyl)-4,6-dioxo-1-[4-(2-phenylethenyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3522785
5-tert-butyl-1-(4-cyanophenyl)-4,6-dioxo-3-(phenylmethoxymethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3813315
3-benzyl-5-(3-chloro-4-methylphenyl)-1-(4-cyanophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3781671
methyl (1R,3S,3aR,6aS)-1-(4-cyanophenyl)-3,5-diethyl-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 133112631
5-benzyl-3-[(4-hydroxyphenyl)methyl]-4,6-dioxo-1-(4-propoxyphenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3677618
5-benzyl-1-(4-bromophenyl)-3-[3-(carbamoylamino)propyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3690042
methyl 5-benzyl-1-(4-fluorophenyl)-3-(2-methylsulfanylethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylate
CID 11282493
5-benzyl-3-[3-(carbamoylamino)propyl]-1-[4-(dimethylamino)phenyl]-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid
CID 3703909

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The IUPAC name of 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid (CID 3695304) is 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The canonical SMILES for 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is N#Cc1ccc(C2NC(CC3CCCCC3)(C(=O)O)C3C(=O)N(Cc4ccccc4)C(=O)C23)cc1.
What is the InChIKey of 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
The InChIKey is KBDUPPKPTCPDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c29-16-19-11-13-21(14-12-19)24-22-23(26(33)31(25(22)32)17-20-9-5-2-6-10-20)28(30-24,27(34)35)15-18-7-3-1-4-8-18/h2,5-6,9-14,18,22-24,30H,1,3-4,7-8,15,17H2,(H,34,35).
What are the key properties of 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid?
5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid has a molecular weight of 471.56 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1-(4-cyanophenyl)-3-(cyclohexylmethyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 3695304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).