1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C24H26N4O6 — CID 3338084

IUPAC1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c1C
InChIInChI=1S/C24H26N4O6/c1-14-11-16(15(2)26(14)20-10-9-18(28(32)33)13-21(20)34-3)12-19-22(29)25-24(31)27(23(19)30)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,25,29,31)
InChIKeyMILCBTYAJABSDU-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.81
Rot. Bonds5

About 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3338084) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3338084
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c1C
InChIInChI=1S/C24H26N4O6/c1-14-11-16(15(2)26(14)20-10-9-18(28(32)33)13-21(20)34-3)12-19-22(29)25-24(31)27(23(19)30)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,25,29,31)
InChIKeyMILCBTYAJABSDU-UHFFFAOYSA-N
XLogP3.81
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 126009262
(5E)-1-(2,3-dichlorophenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126110826
(5E)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126246231
(5E)-1-(2,5-dimethylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126243761
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126102149
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760
1-cyclopentyl-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 78415939
(5E)-1-cyclohexyl-5-[(2,4-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1380858
(5Z)-5-[(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)methylidene]-1-cyclopentyl-1,3-diazinane-2,4,6-trione
CID 126200774
1-cyclohexyl-5-[[2,5-dimethyl-1-(2,4,6-trimethylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4039952
(5E)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126172592
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126227168

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3338084) is 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c1C.
What is the InChIKey of 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MILCBTYAJABSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-14-11-16(15(2)26(14)20-10-9-18(28(32)33)13-21(20)34-3)12-19-22(29)25-24(31)27(23(19)30)17-7-5-4-6-8-17/h9-13,17H,4-8H2,1-3H3,(H,25,29,31).
What are the key properties of 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 466.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3338084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).