1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

C27H25N3O6 — CID 4964175

IUPAC1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C27H25N3O6/c1-17-12-21(18(2)28(17)14-20-16-35-23-10-6-7-11-24(23)36-20)22(31)15-30-26(33)25(32)29(27(30)34)13-19-8-4-3-5-9-19/h3-12,20H,13-16H2,1-2H3
InChIKeyVVPSKCSMQYZZOJ-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.12
Rot. Bonds7

About 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 4964175) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID4964175
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1CC1COc2ccccc2O1
InChIInChI=1S/C27H25N3O6/c1-17-12-21(18(2)28(17)14-20-16-35-23-10-6-7-11-24(23)36-20)22(31)15-30-26(33)25(32)29(27(30)34)13-19-8-4-3-5-9-19/h3-12,20H,13-16H2,1-2H3
InChIKeyVVPSKCSMQYZZOJ-UHFFFAOYSA-N
XLogP3.12
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 4964175) is 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is Cc1cc(C(=O)CN2C(=O)C(=O)N(Cc3ccccc3)C2=O)c(C)n1CC1COc2ccccc2O1.
What is the InChIKey of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is VVPSKCSMQYZZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-17-12-21(18(2)28(17)14-20-16-35-23-10-6-7-11-24(23)36-20)22(31)15-30-26(33)25(32)29(27(30)34)13-19-8-4-3-5-9-19/h3-12,20H,13-16H2,1-2H3.
What are the key properties of 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 487.51 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 4964175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).