1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione

C31H27N3O3 — CID 70638443

IUPAC1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione
SMILESCC(c1ccc2ccccc2c1)N1C(=O)C2C(C1=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C31H27N3O3/c1-21(25-17-16-24-14-8-9-15-26(24)18-25)34-29(35)27-28(30(34)36)33(20-23-12-6-3-7-13-23)31(37)32(27)19-22-10-4-2-5-11-22/h2-18,21,27-28H,19-20H2,1H3
InChIKeyFJFICDLQPFWNPG-UHFFFAOYSA-N
MW489.58 g/mol
LogP5.14
Rot. Bonds6

About 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione

1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione (PubChem CID 70638443) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione
PubChem CID70638443
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione
SMILESCC(c1ccc2ccccc2c1)N1C(=O)C2C(C1=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C31H27N3O3/c1-21(25-17-16-24-14-8-9-15-26(24)18-25)34-29(35)27-28(30(34)36)33(20-23-12-6-3-7-13-23)31(37)32(27)19-22-10-4-2-5-11-22/h2-18,21,27-28H,19-20H2,1H3
InChIKeyFJFICDLQPFWNPG-UHFFFAOYSA-N
XLogP5.14
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione?
The IUPAC name of 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione (CID 70638443) is 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione.
What is the SMILES notation for 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione?
The canonical SMILES for 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione is CC(c1ccc2ccccc2c1)N1C(=O)C2C(C1=O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1.
What is the InChIKey of 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione?
The InChIKey is FJFICDLQPFWNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-21(25-17-16-24-14-8-9-15-26(24)18-25)34-29(35)27-28(30(34)36)33(20-23-12-6-3-7-13-23)31(37)32(27)19-22-10-4-2-5-11-22/h2-18,21,27-28H,19-20H2,1H3.
What are the key properties of 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione?
1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione has a molecular weight of 489.58 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-(1-naphthalen-2-ylethyl)-3a,6a-dihydropyrrolo[3,4-d]imidazole-2,4,6-trione is sourced from PubChem (CID 70638443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).