N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane

C31H34N2O4 — CID 158348850

IUPACN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane
SMILESC.CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCc3ccccn3)cc2)cc1
InChIInChI=1S/C30H30N2O4.CH4/c1-3-27(34)29(28(35)21-33)32(2)30(36)25-18-16-24(17-19-25)15-14-23-12-10-22(11-13-23)7-6-9-26-8-4-5-20-31-26;/h4-5,8,10-13,16-20,29,33H,3,6-7,9,21H2,1-2H3;1H4
InChIKeyGSBJWPNCKYIALO-UHFFFAOYSA-N
MW498.62 g/mol
LogP4.27
Rot. Bonds10

About N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane

N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane (PubChem CID 158348850) has the molecular formula C31H34N2O4 and a molecular weight of 498.62 g/mol. Its IUPAC name is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane.

Molecular Properties

Compound NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane
PubChem CID158348850
Molecular FormulaC31H34N2O4
Molecular Weight498.62 g/mol
Exact Mass498.25
IUPAC NameN-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane
SMILESC.CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCc3ccccn3)cc2)cc1
InChIInChI=1S/C30H30N2O4.CH4/c1-3-27(34)29(28(35)21-33)32(2)30(36)25-18-16-24(17-19-25)15-14-23-12-10-22(11-13-23)7-6-9-26-8-4-5-20-31-26;/h4-5,8,10-13,16-20,29,33H,3,6-7,9,21H2,1-2H3;1H4
InChIKeyGSBJWPNCKYIALO-UHFFFAOYSA-N
XLogP4.27
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-methyl-N-(2-pyridin-2-ylethyl)benzamide
CID 56809954
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-hydroxypropyl)phenyl]-N-methylbenzamide
CID 157373344
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-[4-(2-morpholin-4-ylethyl)phenyl]ethynyl]benzamide
CID 152843376
N-[(4-ethoxyphenyl)methyl]-4-ethyl-N-(2-pyridin-2-ylethyl)benzamide
CID 1057393
N-(1-hydroxypropan-2-yl)-N-methyl-4-pyridin-2-ylbutanamide
CID 109388299
4-(2-methylpropyl)-N-propyl-N-(2-pyridin-2-ylethyl)benzamide
CID 86873559
4-[(dipropylamino)methyl]-N-ethyl-N-(pyridin-2-ylmethyl)benzamide
CID 50948158
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
4-amino-N-methyl-N-(pyridin-2-ylmethyl)benzamide
CID 43564701
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzamide;methyl 2-[methyl-[4-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]benzoyl]amino]-3-oxopentanoate
CID 161284914
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methyl-4-[2-(5-methyl-1,2-oxazol-4-yl)ethynyl]benzamide
CID 159981981
4-butyl-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 113343131

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane?
The IUPAC name of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane (CID 158348850) is N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane.
What is the SMILES notation for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane?
The canonical SMILES for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane is C.CCC(=O)C(C(=O)CO)N(C)C(=O)c1ccc(C#Cc2ccc(CCCc3ccccn3)cc2)cc1.
What is the InChIKey of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane?
The InChIKey is GSBJWPNCKYIALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4.CH4/c1-3-27(34)29(28(35)21-33)32(2)30(36)25-18-16-24(17-19-25)15-14-23-12-10-22(11-13-23)7-6-9-26-8-4-5-20-31-26;/h4-5,8,10-13,16-20,29,33H,3,6-7,9,21H2,1-2H3;1H4.
What are the key properties of N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane?
N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane has a molecular weight of 498.62 g/mol, XLogP of 4.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2,4-dioxohexan-3-yl)-N-methyl-4-[2-[4-(3-pyridin-2-ylpropyl)phenyl]ethynyl]benzamide;methane is sourced from PubChem (CID 158348850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).