1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

C24H24N4O5 — CID 131709478

IUPAC1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCc1ccc2c(c1)C(N1C(=O)C(C(=O)O)CN(c3ccc4c(c3)n(C)c(=O)n4C)C1=O)CC2
InChIInChI=1S/C24H24N4O5/c1-13-4-5-14-6-8-18(16(14)10-13)28-21(29)17(22(30)31)12-27(24(28)33)15-7-9-19-20(11-15)26(3)23(32)25(19)2/h4-5,7,9-11,17-18H,6,8,12H2,1-3H3,(H,30,31)
InChIKeyUKWVMMQXJKUXRB-UHFFFAOYSA-N
MW448.48 g/mol
LogP2.34
Rot. Bonds3

About 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (PubChem CID 131709478) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.

Molecular Properties

Compound Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
PubChem CID131709478
Molecular FormulaC24H24N4O5
Molecular Weight448.48 g/mol
Exact Mass448.17
IUPAC Name1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid
SMILESCc1ccc2c(c1)C(N1C(=O)C(C(=O)O)CN(c3ccc4c(c3)n(C)c(=O)n4C)C1=O)CC2
InChIInChI=1S/C24H24N4O5/c1-13-4-5-14-6-8-18(16(14)10-13)28-21(29)17(22(30)31)12-27(24(28)33)15-7-9-19-20(11-15)26(3)23(32)25(19)2/h4-5,7,9-11,17-18H,6,8,12H2,1-3H3,(H,30,31)
InChIKeyUKWVMMQXJKUXRB-UHFFFAOYSA-N
XLogP2.34
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The IUPAC name of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid (CID 131709478) is 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid.
What is the SMILES notation for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The canonical SMILES for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is Cc1ccc2c(c1)C(N1C(=O)C(C(=O)O)CN(c3ccc4c(c3)n(C)c(=O)n4C)C1=O)CC2.
What is the InChIKey of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
The InChIKey is UKWVMMQXJKUXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-13-4-5-14-6-8-18(16(14)10-13)28-21(29)17(22(30)31)12-27(24(28)33)15-7-9-19-20(11-15)26(3)23(32)25(19)2/h4-5,7,9-11,17-18H,6,8,12H2,1-3H3,(H,30,31).
What are the key properties of 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid?
1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid has a molecular weight of 448.48 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(6-methyl-2,3-dihydro-1H-inden-1-yl)-2,4-dioxo-1,3-diazinane-5-carboxylic acid is sourced from PubChem (CID 131709478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).