(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C25H30N2O6 — CID 27209481

IUPAC(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1O
InChIInChI=1S/C25H30N2O6/c1-13(25-10-15-4-16(11-25)6-17(5-15)12-25)27-23(30)18(22(29)26-24(27)31)7-14-8-19(32-2)21(28)20(9-14)33-3/h7-9,13,15-17,28H,4-6,10-12H2,1-3H3,(H,26,29,31)/b18-7+/t13-,15?,16?,17?,25?/m1/s1
InChIKeyOUQWOMZFCLJOGG-TZCPFCGOSA-N
MW454.52 g/mol
LogP3.48
Rot. Bonds5

About (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 27209481) has the molecular formula C25H30N2O6 and a molecular weight of 454.52 g/mol. Its IUPAC name is (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID27209481
Molecular FormulaC25H30N2O6
Molecular Weight454.52 g/mol
Exact Mass454.21
IUPAC Name(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1O
InChIInChI=1S/C25H30N2O6/c1-13(25-10-15-4-16(11-25)6-17(5-15)12-25)27-23(30)18(22(29)26-24(27)31)7-14-8-19(32-2)21(28)20(9-14)33-3/h7-9,13,15-17,28H,4-6,10-12H2,1-3H3,(H,26,29,31)/b18-7+/t13-,15?,16?,17?,25?/m1/s1
InChIKeyOUQWOMZFCLJOGG-TZCPFCGOSA-N
XLogP3.48
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 98496460
1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4230583
(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 18531161
(5Z)-1-(3,5-dimethylphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6044631
1-(4-chlorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6737882
methyl 5-[5-[[1-[1-(1-adamantyl)ethyl]-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]-2-chlorobenzoate
CID 5173296
1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-(4-propan-2-ylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126254455
1-benzyl-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6804288
1-(4-fluorophenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6795432
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-propan-2-ylphenyl)-1,3-diazinane-2,4,6-trione
CID 5345585
(5Z)-5-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 50872462

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 27209481) is (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N([C@H](C)C34CC5CC(CC(C5)C3)C4)C2=O)cc(OC)c1O.
What is the InChIKey of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is OUQWOMZFCLJOGG-TZCPFCGOSA-N. The full InChI is InChI=1S/C25H30N2O6/c1-13(25-10-15-4-16(11-25)6-17(5-15)12-25)27-23(30)18(22(29)26-24(27)31)7-14-8-19(32-2)21(28)20(9-14)33-3/h7-9,13,15-17,28H,4-6,10-12H2,1-3H3,(H,26,29,31)/b18-7+/t13-,15?,16?,17?,25?/m1/s1.
What are the key properties of (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 454.52 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 27209481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).