5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

C30H31N5O4 — CID 68985032

IUPAC5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C18H19N3O.C12H12N2O3/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,9-10,13H,7-8,11H2,1-2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyAFLRKQZQGWBDDF-UHFFFAOYSA-N
MW525.61 g/mol
LogP3.83
Rot. Bonds4

About 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one

5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (PubChem CID 68985032) has the molecular formula C30H31N5O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.

Molecular Properties

Compound Name5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
PubChem CID68985032
Molecular FormulaC30H31N5O4
Molecular Weight525.61 g/mol
Exact Mass525.24
IUPAC Name5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
SMILESCCC1(c2ccccc2)C(=O)NC(=O)NC1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
InChIInChI=1S/C18H19N3O.C12H12N2O3/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,9-10,13H,7-8,11H2,1-2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17)
InChIKeyAFLRKQZQGWBDDF-UHFFFAOYSA-N
XLogP3.83
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The IUPAC name of 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one (CID 68985032) is 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one.
What is the SMILES notation for 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The canonical SMILES for 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is CCC1(c2ccccc2)C(=O)NC(=O)NC1=O.Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O.
What is the InChIKey of 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
The InChIKey is AFLRKQZQGWBDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C12H12N2O3/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2;1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h3-6,9-10,13H,7-8,11H2,1-2H3;3-7H,2H2,1H3,(H2,13,14,15,16,17).
What are the key properties of 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one?
5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one has a molecular weight of 525.61 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione;9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one is sourced from PubChem (CID 68985032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).