(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide

C27H30N4O5 — CID 139997812

IUPAC(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide
SMILESCOc1ccc(Cc2nnc(C(C)NC(=O)/C(=C/CCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C27H30N4O5/c1-17(28-26(33)21(18(2)32)12-8-11-19-9-6-5-7-10-19)25-27(34)29-24(30-31-25)16-20-13-14-22(35-3)23(15-20)36-4/h5-7,9-10,12-15,17H,8,11,16H2,1-4H3,(H,28,33)(H,29,30,34)/b21-12+
InChIKeyWXSCGHGTSRKUBZ-CIAFOILYSA-N
MW490.56 g/mol
LogP3.10
Rot. Bonds11

About (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide

(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide (PubChem CID 139997812) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide.

Molecular Properties

Compound Name(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide
PubChem CID139997812
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Name(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide
SMILESCOc1ccc(Cc2nnc(C(C)NC(=O)/C(=C/CCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC
InChIInChI=1S/C27H30N4O5/c1-17(28-26(33)21(18(2)32)12-8-11-19-9-6-5-7-10-19)25-27(34)29-24(30-31-25)16-20-13-14-22(35-3)23(15-20)36-4/h5-7,9-10,12-15,17H,8,11,16H2,1-4H3,(H,28,33)(H,29,30,34)/b21-12+
InChIKeyWXSCGHGTSRKUBZ-CIAFOILYSA-N
XLogP3.10
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide with MolForge

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Related Compounds

6-(1-aminoethyl)-3-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135697923
N-[1-[3-[[4-methyl-3-(methylsulfamoyl)phenyl]methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]acetamide
CID 135824719
N-(diaminomethylidene)-4-methylpentanamide;1-(3,4-dimethoxyphenyl)-N-methylmethanamine;3-phenylpropanal
CID 144669552
3-(3,4-dimethoxyphenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 808594
3-(3,4-dimethoxyphenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 3145412
2-[(3-ethoxy-4-methoxyphenyl)methyl]-7-(2-hydroxy-6-phenylhexan-3-yl)-5-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one
CID 135824737
2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 28889894
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
2-methylpropyl 2-[(3,4-dimethoxyphenyl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 28889889
2-(3,4-dimethoxyphenyl)-N-(1,1-diphenylpropan-2-yl)acetamide
CID 46431995
2-[(4-methoxy-3-methylphenyl)methyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 100523269
3-[2-(3,4-dimethoxyphenyl)ethylamino]-6-phenyl-4H-1,2,4-triazin-5-one
CID 135511625

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide?
The IUPAC name of (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide (CID 139997812) is (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide.
What is the SMILES notation for (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide?
The canonical SMILES for (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide is COc1ccc(Cc2nnc(C(C)NC(=O)/C(=C/CCc3ccccc3)C(C)=O)c(=O)[nH]2)cc1OC.
What is the InChIKey of (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide?
The InChIKey is WXSCGHGTSRKUBZ-CIAFOILYSA-N. The full InChI is InChI=1S/C27H30N4O5/c1-17(28-26(33)21(18(2)32)12-8-11-19-9-6-5-7-10-19)25-27(34)29-24(30-31-25)16-20-13-14-22(35-3)23(15-20)36-4/h5-7,9-10,12-15,17H,8,11,16H2,1-4H3,(H,28,33)(H,29,30,34)/b21-12+.
What are the key properties of (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide?
(E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide has a molecular weight of 490.56 g/mol, XLogP of 3.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetyl-N-[1-[3-[(3,4-dimethoxyphenyl)methyl]-5-oxo-4H-1,2,4-triazin-6-yl]ethyl]-5-phenylpent-2-enamide is sourced from PubChem (CID 139997812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).