1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane

C24H27N5O3 — CID 91260923

IUPAC1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane
SMILESCC.Cc1cc2[nH]c(=O)c(=O)n(C)c2cc1-n1ccc(CNC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H21N5O3.C2H6/c1-14-10-17-19(26(2)21(29)20(28)25-17)11-18(14)27-9-8-15(13-27)12-23-22(30)24-16-6-4-3-5-7-16;1-2/h3-11,13H,12H2,1-2H3,(H,25,28)(H2,23,24,30);1-2H3
InChIKeyGEDDEHVZJFYJLD-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.67
Rot. Bonds4

About 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane

1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane (PubChem CID 91260923) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane.

Molecular Properties

Compound Name1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane
PubChem CID91260923
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane
SMILESCC.Cc1cc2[nH]c(=O)c(=O)n(C)c2cc1-n1ccc(CNC(=O)Nc2ccccc2)c1
InChIInChI=1S/C22H21N5O3.C2H6/c1-14-10-17-19(26(2)21(29)20(28)25-17)11-18(14)27-9-8-15(13-27)12-23-22(30)24-16-6-4-3-5-7-16;1-2/h3-11,13H,12H2,1-2H3,(H,25,28)(H2,23,24,30);1-2H3
InChIKeyGEDDEHVZJFYJLD-UHFFFAOYSA-N
XLogP3.67
TPSA100.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane?
The IUPAC name of 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane (CID 91260923) is 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane.
What is the SMILES notation for 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane?
The canonical SMILES for 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane is CC.Cc1cc2[nH]c(=O)c(=O)n(C)c2cc1-n1ccc(CNC(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane?
The InChIKey is GEDDEHVZJFYJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3.C2H6/c1-14-10-17-19(26(2)21(29)20(28)25-17)11-18(14)27-9-8-15(13-27)12-23-22(30)24-16-6-4-3-5-7-16;1-2/h3-11,13H,12H2,1-2H3,(H,25,28)(H2,23,24,30);1-2H3.
What are the key properties of 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane?
1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane has a molecular weight of 433.51 g/mol, XLogP of 3.67, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4,7-dimethyl-2,3-dioxo-1H-quinoxalin-6-yl)pyrrol-3-yl]methyl]-3-phenylurea;ethane is sourced from PubChem (CID 91260923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).