(Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

C23H27N3O3 — CID 142165772

IUPAC(Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC/C=C\C.C=C1CN(C)C=C1/C=C1\C(=O)NC(=O)N(C2=CC=C(C)C=CC2)C1=O
InChIInChI=1S/C19H19N3O3.C4H8/c1-12-5-4-6-15(8-7-12)22-18(24)16(17(23)20-19(22)25)9-14-11-21(3)10-13(14)2;1-3-4-2/h4-5,7-9,11H,2,6,10H2,1,3H3,(H,20,23,25);3-4H,1-2H3/b16-9+;4-3-
InChIKeyLGDGBAOTKDVMQU-VWFOUHAUSA-N
MW393.49 g/mol
LogP3.75
Rot. Bonds2

About (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione

(Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 142165772) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID142165772
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name(Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESC/C=C\C.C=C1CN(C)C=C1/C=C1\C(=O)NC(=O)N(C2=CC=C(C)C=CC2)C1=O
InChIInChI=1S/C19H19N3O3.C4H8/c1-12-5-4-6-15(8-7-12)22-18(24)16(17(23)20-19(22)25)9-14-11-21(3)10-13(14)2;1-3-4-2/h4-5,7-9,11H,2,6,10H2,1,3H3,(H,20,23,25);3-4H,1-2H3/b16-9+;4-3-
InChIKeyLGDGBAOTKDVMQU-VWFOUHAUSA-N
XLogP3.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione with MolForge

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Related Compounds

(+/-)-Pandamarine
CID 131752803
5-[1-butyl-2-methyl-6-(trifluoromethyl)pyridin-4(1H)-ylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
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3-Methyl-6-[4-(4-methyl-5-oxopyrrol-2-ylidene)butyl]-1,6-diazaspiro[4.5]dec-3-en-2-one
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1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6(1H,3H,5H)-trione
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5-Methyl-1-[1-(4-methylidenecyclohexa-1,5-dien-1-yl)piperidin-4-yl]pyrimidine-2,4-dione
CID 154573940
5-[2-(Diethylamino)cyclohepta-2,4,6-trien-1-ylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 11255506
6-[(4Z)-4-(1,5-Dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)butyl]-3-methyl-1,6-diazaspiro[4.5]dec-3-en-2-one
CID 134953330
(5Z)-5-[(2Z)-2-[(E)-3-(diethylamino)prop-1-enyl]penta-2,4-dienylidene]-1-methyl-1,3-diazinane-2,4,6-trione
CID 2393305
1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]pyrimidine-2,4,6-trione
CID 13006968
5-(1-Butyl-2,6-dimethyl-4-pyridinylidene)-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 23534360
1,3-dimethyl-5-[(2Z)-2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione
CID 23588723
1,3-Dimethyl-5-[2-(1-methylpyrrolidin-2-ylidene)ethylidene]-1,3-diazinane-2,4,6-trione;ethane
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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 142165772) is (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is C/C=C\C.C=C1CN(C)C=C1/C=C1\C(=O)NC(=O)N(C2=CC=C(C)C=CC2)C1=O.
What is the InChIKey of (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is LGDGBAOTKDVMQU-VWFOUHAUSA-N. The full InChI is InChI=1S/C19H19N3O3.C4H8/c1-12-5-4-6-15(8-7-12)22-18(24)16(17(23)20-19(22)25)9-14-11-21(3)10-13(14)2;1-3-4-2/h4-5,7-9,11H,2,6,10H2,1,3H3,(H,20,23,25);3-4H,1-2H3/b16-9+;4-3-.
What are the key properties of (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 393.49 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;(5E)-1-(4-methylcyclohepta-1,3,5-trien-1-yl)-5-[(1-methyl-3-methylidene-2H-pyrrol-4-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 142165772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).