(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C35H37N3O4 — CID 126192889

IUPAC(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)c2C)cc1
InChIInChI=1S/C35H37N3O4/c1-4-42-30-11-9-28(10-12-30)37-21(2)13-26(22(37)3)17-31-32(39)36-34(41)38(33(31)40)29-7-5-27(6-8-29)35-18-23-14-24(19-35)16-25(15-23)20-35/h5-13,17,23-25H,4,14-16,18-20H2,1-3H3,(H,36,39,41)/b31-17+
InChIKeyFVPHZALFKHABIM-KBVAKVRCSA-N
MW563.70 g/mol
LogP6.63
Rot. Bonds6

About (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126192889) has the molecular formula C35H37N3O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126192889
Molecular FormulaC35H37N3O4
Molecular Weight563.70 g/mol
Exact Mass563.28
IUPAC Name(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)c2C)cc1
InChIInChI=1S/C35H37N3O4/c1-4-42-30-11-9-28(10-12-30)37-21(2)13-26(22(37)3)17-31-32(39)36-34(41)38(33(31)40)29-7-5-27(6-8-29)35-18-23-14-24(19-35)16-25(15-23)20-35/h5-13,17,23-25H,4,14-16,18-20H2,1-3H3,(H,36,39,41)/b31-17+
InChIKeyFVPHZALFKHABIM-KBVAKVRCSA-N
XLogP6.63
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4136463
1-[4-(1-adamantyl)phenyl]-5-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3665894
(5E)-1-(4-chlorophenyl)-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126193450
(5E)-1-[4-(1-adamantyl)phenyl]-5-[(4-prop-2-enoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6084126
[4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 5441969
(5E)-5-[[1-[4-(1-adamantyl)phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 6382376
5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126192956
ethyl 4-[2,5-dimethyl-3-[(E)-[1-(4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 5441977
[4-[3-[(E)-[1-(4-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl] acetate
CID 5441970
(5E)-1-(2-ethoxyphenyl)-5-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126248946
(5E)-5-[(2,5-dimethylfuran-3-yl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 21374294
5-[[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1338996

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126192889) is (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCOc1ccc(-n2c(C)cc(/C=C3\C(=O)NC(=O)N(c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)C3=O)c2C)cc1.
What is the InChIKey of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is FVPHZALFKHABIM-KBVAKVRCSA-N. The full InChI is InChI=1S/C35H37N3O4/c1-4-42-30-11-9-28(10-12-30)37-21(2)13-26(22(37)3)17-31-32(39)36-34(41)38(33(31)40)29-7-5-27(6-8-29)35-18-23-14-24(19-35)16-25(15-23)20-35/h5-13,17,23-25H,4,14-16,18-20H2,1-3H3,(H,36,39,41)/b31-17+.
What are the key properties of (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 563.70 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[4-(1-adamantyl)phenyl]-5-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126192889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).