1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C28H36N2O5 — CID 4230583

IUPAC1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(C(C)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC(C)C
InChIInChI=1S/C28H36N2O5/c1-16(2)15-35-23-6-5-18(11-24(23)34-4)10-22-25(31)29-27(33)30(26(22)32)17(3)28-12-19-7-20(13-28)9-21(8-19)14-28/h5-6,10-11,16-17,19-21H,7-9,12-15H2,1-4H3,(H,29,31,33)
InChIKeyJGFSNKYPPIWDTD-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.80
Rot. Bonds7

About 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 4230583) has the molecular formula C28H36N2O5 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID4230583
Molecular FormulaC28H36N2O5
Molecular Weight480.61 g/mol
Exact Mass480.26
IUPAC Name1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(C(C)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC(C)C
InChIInChI=1S/C28H36N2O5/c1-16(2)15-35-23-6-5-18(11-24(23)34-4)10-22-25(31)29-27(33)30(26(22)32)17(3)28-12-19-7-20(13-28)9-21(8-19)14-28/h5-6,10-11,16-17,19-21H,7-9,12-15H2,1-4H3,(H,29,31,33)
InChIKeyJGFSNKYPPIWDTD-UHFFFAOYSA-N
XLogP4.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.80
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': '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-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 27209481
(5E)-1-[(1R)-1-(1-adamantyl)ethyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 98496460
(5E)-1-[1-(1-adamantyl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 18531161
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
2-[(4Z)-4-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-dioxoisoquinolin-2-yl]acetic acid
CID 9367900
(5Z)-2-(2-methoxy-5-methylphenyl)imino-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-thiazolidin-4-one
CID 137162270
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
(3E)-5-chloro-3-[[4-methoxy-3-(2-methylpropoxy)phenyl]methylidene]-1H-indol-2-one
CID 7947119
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109512
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19111854
(5E)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377615
methyl 2-[2-methoxy-4-[(E)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 2241984

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 4230583) is 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(C(C)C34CC5CC(CC(C5)C3)C4)C2=O)ccc1OCC(C)C.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is JGFSNKYPPIWDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5/c1-16(2)15-35-23-6-5-18(11-24(23)34-4)10-22-25(31)29-27(33)30(26(22)32)17(3)28-12-19-7-20(13-28)9-21(8-19)14-28/h5-6,10-11,16-17,19-21H,7-9,12-15H2,1-4H3,(H,29,31,33).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 480.61 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4230583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).